1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea

C20H17ClN2S — CID 17384143

IUPAC1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea
SMILESS=C(Nc1ccccc1Cl)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H17ClN2S/c21-18-13-7-8-14-19(18)22-20(24)23(17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1-14H,15H2,(H,22,24)
InChIKeySQSNXAVKBIGHNP-UHFFFAOYSA-N
MW352.89 g/mol
LogP5.74
Rot. Bonds4

About 1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea

1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea (PubChem CID 17384143) has the molecular formula C20H17ClN2S and a molecular weight of 352.89 g/mol. Its IUPAC name is 1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea
PubChem CID17384143
Molecular FormulaC20H17ClN2S
Molecular Weight352.89 g/mol
Exact Mass352.08
IUPAC Name1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea
SMILESS=C(Nc1ccccc1Cl)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H17ClN2S/c21-18-13-7-8-14-19(18)22-20(24)23(17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1-14H,15H2,(H,22,24)
InChIKeySQSNXAVKBIGHNP-UHFFFAOYSA-N
XLogP5.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.89
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(2-chloroanilino)-N-phenylacetamide
CID 109008415
3-(2-chlorophenyl)-1-ethyl-1-naphthalen-1-ylthiourea
CID 23826628
N-[benzyl(phenyl)carbamothioyl]benzamide
CID 44825170
1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea
CID 19678434
3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea
CID 19678417
3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653058
1-benzyl-3-[(2-chlorophenyl)methyl]-1-phenylurea
CID 108897704
N'-benzyl-N-(2-fluorophenyl)-N'-phenyloxamide
CID 108520821
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
2-(N-acetyl-2-chloroanilino)-N-benzyl-N-phenylacetamide
CID 113171250
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate
CID 10968829

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea?
The IUPAC name of 1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea (CID 17384143) is 1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea.
What is the SMILES notation for 1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea?
The canonical SMILES for 1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea is S=C(Nc1ccccc1Cl)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea?
The InChIKey is SQSNXAVKBIGHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2S/c21-18-13-7-8-14-19(18)22-20(24)23(17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1-14H,15H2,(H,22,24).
What are the key properties of 1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea?
1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea has a molecular weight of 352.89 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea is sourced from PubChem (CID 17384143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).