1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea

C14H13ClN2O2S — CID 108886279

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccccc2S)cc1Cl
InChIInChI=1S/C14H13ClN2O2S/c1-19-12-7-6-9(8-10(12)15)16-14(18)17-11-4-2-3-5-13(11)20/h2-8,20H,1H3,(H2,16,17,18)
InChIKeyMFIIADIAURPAGK-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.28
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea

1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea (PubChem CID 108886279) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea
PubChem CID108886279
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccccc2S)cc1Cl
InChIInChI=1S/C14H13ClN2O2S/c1-19-12-7-6-9(8-10(12)15)16-14(18)17-11-4-2-3-5-13(11)20/h2-8,20H,1H3,(H2,16,17,18)
InChIKeyMFIIADIAURPAGK-UHFFFAOYSA-N
XLogP4.28
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.28
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

methyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991935
3-chloro-4-methoxy-N-(2-sulfanylphenyl)benzamide
CID 23968766
ethyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991960
1-(4-methoxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886286
1-(4-benzoylphenyl)-3-(3-chloro-4-methoxyphenyl)urea
CID 56695004
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylphenyl)urea
CID 108991326
N-(3-chloro-4-methoxyphenyl)-2-(phenylcarbamoylamino)propanamide
CID 51143820
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
1-(3-chloro-4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 38158814
1-(4-acetylphenyl)-3-(3-chloro-4-methoxyphenyl)urea
CID 17265364
1-(3-chloro-4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)urea
CID 108991931

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea (CID 108886279) is 1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea is COc1ccc(NC(=O)Nc2ccccc2S)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea?
The InChIKey is MFIIADIAURPAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-19-12-7-6-9(8-10(12)15)16-14(18)17-11-4-2-3-5-13(11)20/h2-8,20H,1H3,(H2,16,17,18).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea?
1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea has a molecular weight of 308.79 g/mol, XLogP of 4.28, 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-methoxyphenyl)-3-(2-sulfanylphenyl)urea is sourced from PubChem (CID 108886279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).