1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea

C16H17ClN2S — CID 3419459

IUPAC1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H17ClN2S/c1-12-7-8-15(14(17)11-12)19-16(20)18-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,19,20)
InChIKeyVXMWEMKJJUJHPS-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.18
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea

1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea (PubChem CID 3419459) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
PubChem CID3419459
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H17ClN2S/c1-12-7-8-15(14(17)11-12)19-16(20)18-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,19,20)
InChIKeyVXMWEMKJJUJHPS-UHFFFAOYSA-N
XLogP4.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312825
1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 8669067
1-(2-chloro-4-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
CID 4669226
1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
CID 3732610
1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3696385
1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea
CID 4747254
1-(2-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8618240
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
1-(2-tert-butylphenyl)-3-(2-phenylethyl)thiourea
CID 7939289
1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea
CID 124748997
1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 3546716

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea (CID 3419459) is 1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea is Cc1ccc(NC(=S)NCCc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is VXMWEMKJJUJHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-12-7-8-15(14(17)11-12)19-16(20)18-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,19,20).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea?
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 304.85 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3419459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).