1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea

C16H17ClN2O2S2 — CID 3875976

IUPAC1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C16H17ClN2O2S2/c1-11-3-8-15(14(17)9-11)19-16(22)18-10-12-4-6-13(7-5-12)23(2,20)21/h3-9H,10H2,1-2H3,(H2,18,19,22)
InChIKeyIBKKQJVOMAZEIY-UHFFFAOYSA-N
MW368.91 g/mol
LogP3.54
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea

1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea (PubChem CID 3875976) has the molecular formula C16H17ClN2O2S2 and a molecular weight of 368.91 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea
PubChem CID3875976
Molecular FormulaC16H17ClN2O2S2
Molecular Weight368.91 g/mol
Exact Mass368.04
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C16H17ClN2O2S2/c1-11-3-8-15(14(17)9-11)19-16(22)18-10-12-4-6-13(7-5-12)23(2,20)21/h3-9H,10H2,1-2H3,(H2,18,19,22)
InChIKeyIBKKQJVOMAZEIY-UHFFFAOYSA-N
XLogP3.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3696385
1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 3546716
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea
CID 3773394
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312825
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
2-(2-chloro-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 26417831
1-(2-chloro-4-nitrophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17297756
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835
1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 19686609

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea (CID 3875976) is 1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea is Cc1ccc(NC(=S)NCc2ccc(S(C)(=O)=O)cc2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea?
The InChIKey is IBKKQJVOMAZEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S2/c1-11-3-8-15(14(17)9-11)19-16(22)18-10-12-4-6-13(7-5-12)23(2,20)21/h3-9H,10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea?
1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea has a molecular weight of 368.91 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea is sourced from PubChem (CID 3875976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).