1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea

C18H21ClN2OS — CID 1471992

IUPAC1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea
SMILESCC(C)(CNC(=O)Nc1ccccc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN2OS/c1-18(2,23-12-14-8-10-15(19)11-9-14)13-20-17(22)21-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyRSJMUONBABYIPZ-UHFFFAOYSA-N
MW348.90 g/mol
LogP5.17
Rot. Bonds6

About 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea

1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea (PubChem CID 1471992) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea
PubChem CID1471992
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea
SMILESCC(C)(CNC(=O)Nc1ccccc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN2OS/c1-18(2,23-12-14-8-10-15(19)11-9-14)13-20-17(22)21-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyRSJMUONBABYIPZ-UHFFFAOYSA-N
XLogP5.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.90
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea (CID 1471992) is 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea is CC(C)(CNC(=O)Nc1ccccc1)SCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea?
The InChIKey is RSJMUONBABYIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2OS/c1-18(2,23-12-14-8-10-15(19)11-9-14)13-20-17(22)21-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea?
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea has a molecular weight of 348.90 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]-3-phenylurea is sourced from PubChem (CID 1471992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).