1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea

C14H14ClN3OS — CID 8619679

IUPAC1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H14ClN3OS/c1-19-13-8-6-11(7-9-13)16-14(20)18-17-12-4-2-10(15)3-5-12/h2-9,17H,1H3,(H2,16,18,20)
InChIKeyWHRGKLWLNBWKGM-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.66
Rot. Bonds4

About 1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea

1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea (PubChem CID 8619679) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea
PubChem CID8619679
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H14ClN3OS/c1-19-13-8-6-11(7-9-13)16-14(20)18-17-12-4-2-10(15)3-5-12/h2-9,17H,1H3,(H2,16,18,20)
InChIKeyWHRGKLWLNBWKGM-UHFFFAOYSA-N
XLogP3.66
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate
CID 8655301
1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea
CID 998858
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(4-chlorophenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196943
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100765643
N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide
CID 21427843
1-(4-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655735
1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea
CID 8618338
1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)thiourea
CID 17112503
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea (CID 8619679) is 1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NNc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea?
The InChIKey is WHRGKLWLNBWKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-19-13-8-6-11(7-9-13)16-14(20)18-17-12-4-2-10(15)3-5-12/h2-9,17H,1H3,(H2,16,18,20).
What are the key properties of 1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea?
1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea has a molecular weight of 307.81 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 8619679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).