1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea

C15H16ClN3S — CID 8668782

IUPAC1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea
SMILESCc1ccc(NNC(=S)Nc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C15H16ClN3S/c1-10-3-8-14(11(2)9-10)18-19-15(20)17-13-6-4-12(16)5-7-13/h3-9,18H,1-2H3,(H2,17,19,20)
InChIKeyARAFCVWDRJRJDN-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.27
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea

1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea (PubChem CID 8668782) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea
PubChem CID8668782
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea
SMILESCc1ccc(NNC(=S)Nc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C15H16ClN3S/c1-10-3-8-14(11(2)9-10)18-19-15(20)17-13-6-4-12(16)5-7-13/h3-9,18H,1-2H3,(H2,17,19,20)
InChIKeyARAFCVWDRJRJDN-UHFFFAOYSA-N
XLogP4.27
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea
CID 8668793
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea
CID 8619679
4-[2-[(4-chlorophenyl)carbamoyl]hydrazinyl]-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 3140681
1-(3-chloro-4-fluorophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364990
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 4094580
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583
1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea
CID 100639453
4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate
CID 8655301

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea (CID 8668782) is 1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea is Cc1ccc(NNC(=S)Nc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea?
The InChIKey is ARAFCVWDRJRJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-10-3-8-14(11(2)9-10)18-19-15(20)17-13-6-4-12(16)5-7-13/h3-9,18H,1-2H3,(H2,17,19,20).
What are the key properties of 1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea?
1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea has a molecular weight of 305.83 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea is sourced from PubChem (CID 8668782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).