1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea

C15H15ClN2O2S — CID 87657028

IUPAC1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea
SMILESCc1ccccc1CNC(=O)N(S)c1ccc(O)c(Cl)c1
InChIInChI=1S/C15H15ClN2O2S/c1-10-4-2-3-5-11(10)9-17-15(20)18(21)12-6-7-14(19)13(16)8-12/h2-8,19,21H,9H2,1H3,(H,17,20)
InChIKeyZMOXUNURKGEHTD-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.92
Rot. Bonds3

About 1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea

1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea (PubChem CID 87657028) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea
PubChem CID87657028
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea
SMILESCc1ccccc1CNC(=O)N(S)c1ccc(O)c(Cl)c1
InChIInChI=1S/C15H15ClN2O2S/c1-10-4-2-3-5-11(10)9-17-15(20)18(21)12-6-7-14(19)13(16)8-12/h2-8,19,21H,9H2,1H3,(H,17,20)
InChIKeyZMOXUNURKGEHTD-UHFFFAOYSA-N
XLogP3.92
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.92
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-(3,5-dichloro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea
CID 87654928
1-(3-fluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea
CID 87655528
2-chloro-5-hydroxy-N-[(2-methylphenyl)methyl]benzamide
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4-hydroxy-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 103951655
N'-(2-chlorophenyl)-N-[(2-methylphenyl)methyl]oxamide
CID 2174333
3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea
CID 108897239
2-[(2-methylphenyl)methylcarbamoyl-propylamino]acetic acid
CID 54978487
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
2-[ethyl-[(2-methylphenyl)methylcarbamoyl]amino]acetic acid
CID 61205004
3-hydroxy-4-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 54940691

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea?
The IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea (CID 87657028) is 1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea.
What is the SMILES notation for 1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea?
The canonical SMILES for 1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea is Cc1ccccc1CNC(=O)N(S)c1ccc(O)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea?
The InChIKey is ZMOXUNURKGEHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-10-4-2-3-5-11(10)9-17-15(20)18(21)12-6-7-14(19)13(16)8-12/h2-8,19,21H,9H2,1H3,(H,17,20).
What are the key properties of 1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea?
1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea has a molecular weight of 322.82 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea is sourced from PubChem (CID 87657028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).