1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea

C20H17ClN2O2S — CID 53489432

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C20H17ClN2O2S/c1-24-19-12-9-15(13-18(19)21)23-20(26)22-14-7-10-17(11-8-14)25-16-5-3-2-4-6-16/h2-13H,1H3,(H2,22,23,26)
InChIKeyIIIPNLZMPWJBOQ-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.95
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea

1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea (PubChem CID 53489432) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
PubChem CID53489432
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C20H17ClN2O2S/c1-24-19-12-9-15(13-18(19)21)23-20(26)22-14-7-10-17(11-8-14)25-16-5-3-2-4-6-16/h2-13H,1H3,(H2,22,23,26)
InChIKeyIIIPNLZMPWJBOQ-UHFFFAOYSA-N
XLogP5.95
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.95
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-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
CID 42993028
1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215781
N'-(4-chloro-2,5-dimethoxyphenyl)-N-(4-phenoxyphenyl)oxamide
CID 108511701
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 874767
1-(4-fluoro-3-methylphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53488596
1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea
CID 7342651
S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate
CID 12806991
1-(5-chloro-2-phenoxyphenyl)-3-(3-methoxyphenyl)thiourea
CID 1290351
2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 3635037

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea (CID 53489432) is 1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea?
The InChIKey is IIIPNLZMPWJBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-24-19-12-9-15(13-18(19)21)23-20(26)22-14-7-10-17(11-8-14)25-16-5-3-2-4-6-16/h2-13H,1H3,(H2,22,23,26).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea?
1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea has a molecular weight of 384.89 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 53489432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).