1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea

C19H23ClN2O3S — CID 5058212

IUPAC1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCC(C)CSc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C19H23ClN2O3S/c1-13(12-26-16-7-4-14(20)5-8-16)11-21-19(23)22-17-9-6-15(24-2)10-18(17)25-3/h4-10,13H,11-12H2,1-3H3,(H2,21,22,23)
InChIKeySDZJWAKZRHLNPZ-UHFFFAOYSA-N
MW394.92 g/mol
LogP4.91
Rot. Bonds8

About 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea

1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea (PubChem CID 5058212) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea
PubChem CID5058212
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCC(C)CSc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C19H23ClN2O3S/c1-13(12-26-16-7-4-14(20)5-8-16)11-21-19(23)22-17-9-6-15(24-2)10-18(17)25-3/h4-10,13H,11-12H2,1-3H3,(H2,21,22,23)
InChIKeySDZJWAKZRHLNPZ-UHFFFAOYSA-N
XLogP4.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea (CID 5058212) is 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NCC(C)CSc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea?
The InChIKey is SDZJWAKZRHLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-13(12-26-16-7-4-14(20)5-8-16)11-21-19(23)22-17-9-6-15(24-2)10-18(17)25-3/h4-10,13H,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea?
1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 394.92 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 5058212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).