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

C15H13Cl3N2S — CID 3696385

IUPAC1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(Cl)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C15H13Cl3N2S/c1-9-2-5-14(13(18)6-9)20-15(21)19-8-10-3-4-11(16)12(17)7-10/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyGGSDDTNYFCSOGH-UHFFFAOYSA-N
MW359.71 g/mol
LogP5.44
Rot. Bonds3

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

1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea (PubChem CID 3696385) has the molecular formula C15H13Cl3N2S and a molecular weight of 359.71 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
PubChem CID3696385
Molecular FormulaC15H13Cl3N2S
Molecular Weight359.71 g/mol
Exact Mass357.99
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(Cl)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C15H13Cl3N2S/c1-9-2-5-14(13(18)6-9)20-15(21)19-8-10-3-4-11(16)12(17)7-10/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyGGSDDTNYFCSOGH-UHFFFAOYSA-N
XLogP5.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.71
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413
1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 3546716
1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea
CID 3875976
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea
CID 19649393
1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea
CID 3773394
1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312825
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 100598919
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 19686609
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 19677744
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea (CID 3696385) is 1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea is Cc1ccc(NC(=S)NCc2ccc(Cl)c(Cl)c2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea?
The InChIKey is GGSDDTNYFCSOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2S/c1-9-2-5-14(13(18)6-9)20-15(21)19-8-10-3-4-11(16)12(17)7-10/h2-7H,8H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea?
1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea has a molecular weight of 359.71 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea is sourced from PubChem (CID 3696385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).