1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

C21H20ClN3OS — CID 3504371

IUPAC1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cccnc2)cc1Cl
InChIInChI=1S/C21H20ClN3OS/c1-26-20-10-9-18(12-19(20)22)24-21(27)25(14-16-6-3-2-4-7-16)15-17-8-5-11-23-13-17/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeyXJBKVVNPLABTQZ-UHFFFAOYSA-N
MW397.93 g/mol
LogP5.14
Rot. Bonds6

About 1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3504371) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3504371
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cccnc2)cc1Cl
InChIInChI=1S/C21H20ClN3OS/c1-26-20-10-9-18(12-19(20)22)24-21(27)25(14-16-6-3-2-4-7-16)15-17-8-5-11-23-13-17/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeyXJBKVVNPLABTQZ-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-[acetyl(pyridin-3-ylmethyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113163672
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3340514
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3533651
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254
1-benzyl-3-(3,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 22781843
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371018
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4080886
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4519202

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 3504371) is 1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(NC(=S)N(Cc2ccccc2)Cc2cccnc2)cc1Cl.
What is the InChIKey of 1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is XJBKVVNPLABTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-26-20-10-9-18(12-19(20)22)24-21(27)25(14-16-6-3-2-4-7-16)15-17-8-5-11-23-13-17/h2-13H,14-15H2,1H3,(H,24,27).
What are the key properties of 1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-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-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3504371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).