1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea

C16H17ClN2O2S — CID 27871847

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-21-15-5-3-2-4-14(15)19-16(20)18-10-11-22-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H2,18,19,20)
InChIKeyBBYVQCQNODYBHA-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.26
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea (PubChem CID 27871847) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea
PubChem CID27871847
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-21-15-5-3-2-4-14(15)19-16(20)18-10-11-22-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H2,18,19,20)
InChIKeyBBYVQCQNODYBHA-UHFFFAOYSA-N
XLogP4.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-(2-phenylsulfanylethyl)urea
CID 47032218
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2176452
1-(3-aminopropyl)-3-(2-methoxyphenyl)urea
CID 62267554
1-[2-(2-methoxyphenoxy)ethyl]-3-(2-methoxyphenyl)urea
CID 17171255
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8872357
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 100747065
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea
CID 3653715
3-(4-fluorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 30281645
1-(2-cyclohexylsulfanylethyl)-3-(2-methoxyphenyl)urea
CID 100747076
1-(2-methoxyphenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969846
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid
CID 47010932
1-(2-methoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883704

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea (CID 27871847) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea?
The InChIKey is BBYVQCQNODYBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-21-15-5-3-2-4-14(15)19-16(20)18-10-11-22-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea has a molecular weight of 336.84 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 27871847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).