1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea

C15H15ClN2O2S — CID 87656723

IUPAC1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea
SMILESO=C(NCCc1ccccc1)N(S)c1cccc(Cl)c1O
InChIInChI=1S/C15H15ClN2O2S/c16-12-7-4-8-13(14(12)19)18(21)15(20)17-10-9-11-5-2-1-3-6-11/h1-8,19,21H,9-10H2,(H,17,20)
InChIKeyKZWKDEPCPHHDJU-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.65
Rot. Bonds4

About 1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea

1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea (PubChem CID 87656723) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea
PubChem CID87656723
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea
SMILESO=C(NCCc1ccccc1)N(S)c1cccc(Cl)c1O
InChIInChI=1S/C15H15ClN2O2S/c16-12-7-4-8-13(14(12)19)18(21)15(20)17-10-9-11-5-2-1-3-6-11/h1-8,19,21H,9-10H2,(H,17,20)
InChIKeyKZWKDEPCPHHDJU-UHFFFAOYSA-N
XLogP3.65
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea
CID 87656129
1-[(2-chlorophenyl)methyl]-1-methyl-3-(2-phenylethyl)urea
CID 27533879
3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea
CID 173263614
1,1,3-tris(2-phenylethyl)urea
CID 123287811
2-phenylethylcarbamothioic S-acid
CID 11116669
1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8679366
(E)-3-(2,6-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 732568
3-(2,6-dichlorophenyl)-N-(2-phenylethyl)benzamide
CID 86048215
2,3-dihydroxy-N-(2-phenylethyl)benzamide
CID 22895318
1-(2-chlorophenyl)-3-methyl-1-sulfanylurea
CID 88795277
N-benzyl-3-chloro-2-hydroxy-N-(2-hydroxy-2-phenylethyl)benzamide
CID 166230597
3-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 113143992

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea?
The IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea (CID 87656723) is 1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea.
What is the SMILES notation for 1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea?
The canonical SMILES for 1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea is O=C(NCCc1ccccc1)N(S)c1cccc(Cl)c1O.
What is the InChIKey of 1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea?
The InChIKey is KZWKDEPCPHHDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c16-12-7-4-8-13(14(12)19)18(21)15(20)17-10-9-11-5-2-1-3-6-11/h1-8,19,21H,9-10H2,(H,17,20).
What are the key properties of 1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea?
1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea has a molecular weight of 322.82 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea is sourced from PubChem (CID 87656723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).