1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea

C21H20ClN3OS — CID 4276109

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccccn2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C21H20ClN3OS/c1-26-19-11-9-17(10-12-19)24-21(27)25(15-18-7-4-5-13-23-18)14-16-6-2-3-8-20(16)22/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeyPTQSPCHNQRFFRD-UHFFFAOYSA-N
MW397.93 g/mol
LogP5.14
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea

1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 4276109) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID4276109
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccccn2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C21H20ClN3OS/c1-26-19-11-9-17(10-12-19)24-21(27)25(15-18-7-4-5-13-23-18)14-16-6-2-3-8-20(16)22/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeyPTQSPCHNQRFFRD-UHFFFAOYSA-N
XLogP5.14
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 2936934
1-(4-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699995
N-[4-(4-chlorophenoxy)phenyl]-N'-(3-pyridylmethyl)thiourea
CID 2731698
1-[3-[(7-Chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
CID 44544468
N'-(3-methoxyphenyl)-N-(4-methylbenzyl)-N-(pyridin-2-ylmethyl)thiourea
CID 3412902
N'-(3-chloro-4-methoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-(1-pyridin-4-ylethyl)thiourea
CID 3414363
N-(2-chlorobenzyl)-N'-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4086559
N-(2-chlorobenzyl)-N'-(3-methoxyphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4164401
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4276108
N'-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)thiourea
CID 4303151
N-{[1-(4-chlorobenzyl)-1H-pyrrol-2-yl]methyl}-N'-(3-chloro-4-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)thiourea
CID 16189575
N-{[1-(4-chlorobenzyl)-1H-pyrrol-2-yl]methyl}-N'-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)thiourea
CID 16189578

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea (CID 4276109) is 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(Cc2ccccn2)Cc2ccccc2Cl)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is PTQSPCHNQRFFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-26-19-11-9-17(10-12-19)24-21(27)25(15-18-7-4-5-13-23-18)14-16-6-2-3-8-20(16)22/h2-13H,14-15H2,1H3,(H,24,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 397.93 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 4276109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).