1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea

C17H19ClN2OS — CID 166706416

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea
SMILESCS[C@@H](C)c1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClN2OS/c1-12(22-2)14-5-9-16(10-6-14)20-17(21)19-11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyDKPVMRUDWNTUCR-LBPRGKRZSA-N
MW334.87 g/mol
LogP5.09
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea

1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea (PubChem CID 166706416) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea
PubChem CID166706416
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea
SMILESCS[C@@H](C)c1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClN2OS/c1-12(22-2)14-5-9-16(10-6-14)20-17(21)19-11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyDKPVMRUDWNTUCR-LBPRGKRZSA-N
XLogP5.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.87
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 108899366
1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336
N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide
CID 166706387
1-[(4-chlorophenyl)methyl]-3-[4-[(1R)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea
CID 171801414
N-[3-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108884075
1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 172617529
1-[(4-chlorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087557

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea (CID 166706416) is 1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea is CS[C@@H](C)c1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea?
The InChIKey is DKPVMRUDWNTUCR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-12(22-2)14-5-9-16(10-6-14)20-17(21)19-11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3,(H2,19,20,21)/t12-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea has a molecular weight of 334.87 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea is sourced from PubChem (CID 166706416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).