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

C15H15ClN2OS — CID 19677523

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(C)c2)cc1Cl
InChIInChI=1S/C15H15ClN2OS/c1-10-4-3-5-11(8-10)17-15(20)18-12-6-7-14(19-2)13(16)9-12/h3-9H,1-2H3,(H2,17,18,20)
InChIKeyHGFISULOBUYECG-UHFFFAOYSA-N
MW306.82 g/mol
LogP4.47
Rot. Bonds3

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

1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea (PubChem CID 19677523) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
PubChem CID19677523
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(C)c2)cc1Cl
InChIInChI=1S/C15H15ClN2OS/c1-10-4-3-5-11(8-10)17-15(20)18-12-6-7-14(19-2)13(16)9-12/h3-9H,1-2H3,(H2,17,18,20)
InChIKeyHGFISULOBUYECG-UHFFFAOYSA-N
XLogP4.47
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
CID 42993028
1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 53488470
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea
CID 29175690
1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53489432
1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800265
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215781
1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
CID 100767770
1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea
CID 17298385
1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
CID 19687608
N-(3-chloro-4-methoxyphenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639801

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea (CID 19677523) is 1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea is COc1ccc(NC(=S)Nc2cccc(C)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea?
The InChIKey is HGFISULOBUYECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-10-4-3-5-11(8-10)17-15(20)18-12-6-7-14(19-2)13(16)9-12/h3-9H,1-2H3,(H2,17,18,20).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea?
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea has a molecular weight of 306.82 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 19677523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).