1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea

C16H17ClN2OS — CID 17312825

IUPAC1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCc2ccc(O)cc2)c(Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-11-2-7-15(14(17)10-11)19-16(21)18-9-8-12-3-5-13(20)6-4-12/h2-7,10,20H,8-9H2,1H3,(H2,18,19,21)
InChIKeyGUGSVRKWYXWQAW-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.88
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea

1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea (PubChem CID 17312825) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
PubChem CID17312825
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCc2ccc(O)cc2)c(Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-11-2-7-15(14(17)10-11)19-16(21)18-9-8-12-3-5-13(20)6-4-12/h2-7,10,20H,8-9H2,1H3,(H2,18,19,21)
InChIKeyGUGSVRKWYXWQAW-UHFFFAOYSA-N
XLogP3.88
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-phenylethyl)thiourea
CID 3419459
1-(2-chloro-4-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
CID 4669226
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312833
1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3696385
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17090130
1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
CID 3732610
N'-(4-amino-2-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108503034
1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 3546716
1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 8669067
(2R)-2-amino-N-(2-chloro-4-methylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 104904678
1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea
CID 3773394
1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea
CID 3875976

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea (CID 17312825) is 1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea is Cc1ccc(NC(=S)NCCc2ccc(O)cc2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea?
The InChIKey is GUGSVRKWYXWQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-11-2-7-15(14(17)10-11)19-16(21)18-9-8-12-3-5-13(20)6-4-12/h2-7,10,20H,8-9H2,1H3,(H2,18,19,21).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea?
1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea has a molecular weight of 320.85 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea is sourced from PubChem (CID 17312825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).