1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea

C16H17ClN2OS — CID 29175690

IUPAC1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)Nc1cccc(C)c1
InChIInChI=1S/C16H17ClN2OS/c1-10-5-4-6-12(7-10)18-16(21)19-14-8-11(2)13(17)9-15(14)20-3/h4-9H,1-3H3,(H2,18,19,21)
InChIKeyQXICGALKXCCRAW-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.77
Rot. Bonds3

About 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea

1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea (PubChem CID 29175690) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea
PubChem CID29175690
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)Nc1cccc(C)c1
InChIInChI=1S/C16H17ClN2OS/c1-10-5-4-6-12(7-10)18-16(21)19-14-8-11(2)13(17)9-15(14)20-3/h4-9H,1-3H3,(H2,18,19,21)
InChIKeyQXICGALKXCCRAW-UHFFFAOYSA-N
XLogP4.77
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.77
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-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488824
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea
CID 17298385
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365187
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489076
1-(4-chloro-2-methoxy-5-methylphenyl)-3-ethylthiourea
CID 29175684
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858750
1-(3-chloro-2-fluorophenyl)-3-(3-methylphenyl)thiourea
CID 53365077
1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 53488470
1-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489208
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967417

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea (CID 29175690) is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea is COc1cc(Cl)c(C)cc1NC(=S)Nc1cccc(C)c1.
What is the InChIKey of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea?
The InChIKey is QXICGALKXCCRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-10-5-4-6-12(7-10)18-16(21)19-14-8-11(2)13(17)9-15(14)20-3/h4-9H,1-3H3,(H2,18,19,21).
What are the key properties of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea?
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea has a molecular weight of 320.85 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 29175690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).