44F

1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea

Created:	2011-10-10
Last modified:	2012-09-28

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1 entries where 44F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	11

2D diagram of 44F

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Chemical Component Summary
Name	1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea
Systematic Name (OpenEye OEToolkits)	1-[3-[(3-chloranyl-5-methoxy-phenyl)methylamino]propyl]-3-thiophen-3-yl-urea
Formula	C₁₆ H₂₀ Cl N₃ O₂ S
Molecular Weight	353.867
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCCNCc1cc(OC)cc(Cl)c1)Nc2ccsc2
SMILES	CACTVS	3.370	COc1cc(Cl)cc(CNCCCNC(=O)Nc2cscc2)c1
SMILES	OpenEye OEToolkits	1.7.2	COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccsc2
Canonical SMILES	CACTVS	3.370	COc1cc(Cl)cc(CNCCCNC(=O)Nc2cscc2)c1
Canonical SMILES	OpenEye OEToolkits	1.7.2	COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccsc2
InChI	InChI	1.03	InChI=1S/C16H20ClN3O2S/c1-22-15-8-12(7-13(17)9-15)10-18-4-2-5-19-16(21)20-14-3-6-23-11-14/h3,6-9,11,18H,2,4-5,10H2,1H3,(H2,19,20,21)
InChIKey	InChI	1.03	FARFGOOSWAQYQX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	60195275
ChEMBL	CHEMBL2159536

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