1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea

C14H12Cl2N2S — CID 976499

IUPAC1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C14H12Cl2N2S/c1-9-12(16)6-3-7-13(9)18-14(19)17-11-5-2-4-10(15)8-11/h2-8H,1H3,(H2,17,18,19)
InChIKeyXTQOZTRVKGKRAV-UHFFFAOYSA-N
MW311.24 g/mol
LogP5.11
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea

1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea (PubChem CID 976499) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
PubChem CID976499
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C14H12Cl2N2S/c1-9-12(16)6-3-7-13(9)18-14(19)17-11-5-2-4-10(15)8-11/h2-8H,1H3,(H2,17,18,19)
InChIKeyXTQOZTRVKGKRAV-UHFFFAOYSA-N
XLogP5.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.24
LogP ≤ 55.11
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

N'-(3-chloro-2-methylphenyl)-N-(3-chlorophenyl)propanediamide
CID 108954940
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
CID 19648896
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
CID 8658991
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(3-chlorophenyl)-3-(2-methoxyphenyl)thiourea
CID 976876
1-(3-chlorophenyl)-3-(2-fluoro-5-methylphenyl)thiourea
CID 19687203
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676120
1-N'-(3-chloro-2-methylphenyl)-1-N-(3-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982506
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
CID 53489351
1-(3-chloro-2-fluorophenyl)-3-(3-methylphenyl)thiourea
CID 53365077
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
CID 91687128

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea (CID 976499) is 1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea is Cc1c(Cl)cccc1NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea?
The InChIKey is XTQOZTRVKGKRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c1-9-12(16)6-3-7-13(9)18-14(19)17-11-5-2-4-10(15)8-11/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea has a molecular weight of 311.24 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 976499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).