1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea

C18H21ClN2O3S — CID 3817217

IUPAC1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea
SMILESCOc1cc(OC)c(NC(=O)NCCSCc2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2O3S/c1-23-16-11-17(24-2)15(10-14(16)19)21-18(22)20-8-9-25-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H2,20,21,22)
InChIKeyOKQPVKLSZTWPOS-UHFFFAOYSA-N
MW380.90 g/mol
LogP4.41
Rot. Bonds8

About 1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea

1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea (PubChem CID 3817217) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea
PubChem CID3817217
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea
SMILESCOc1cc(OC)c(NC(=O)NCCSCc2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2O3S/c1-23-16-11-17(24-2)15(10-14(16)19)21-18(22)20-8-9-25-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H2,20,21,22)
InChIKeyOKQPVKLSZTWPOS-UHFFFAOYSA-N
XLogP4.41
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 100747065
N-(5-chloro-2,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanamide
CID 51310881
1-(5-chloro-2,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethyl)urea
CID 3497619
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea
CID 3869788
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-phenylethyl)benzamide
CID 1249675
N-(5-chloro-2,4-dimethoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 55666455
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-chlorophenyl)methyl]urea
CID 52594568
(2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107837958
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea (CID 3817217) is 1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea is COc1cc(OC)c(NC(=O)NCCSCc2ccccc2)cc1Cl.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea?
The InChIKey is OKQPVKLSZTWPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-23-16-11-17(24-2)15(10-14(16)19)21-18(22)20-8-9-25-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea?
1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea has a molecular weight of 380.90 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 3817217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).