1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea

C14H20ClN3OS — CID 71864855

IUPAC1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea
SMILESCSc1ccc(NC(=O)NC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C14H20ClN3OS/c1-18-7-5-10(6-8-18)16-14(19)17-11-3-4-13(20-2)12(15)9-11/h3-4,9-10H,5-8H2,1-2H3,(H2,16,17,19)
InChIKeyGLLQOHKYMRCQQC-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.28
Rot. Bonds3

About 1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea

1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea (PubChem CID 71864855) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea
PubChem CID71864855
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea
SMILESCSc1ccc(NC(=O)NC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C14H20ClN3OS/c1-18-7-5-10(6-8-18)16-14(19)17-11-3-4-13(20-2)12(15)9-11/h3-4,9-10H,5-8H2,1-2H3,(H2,16,17,19)
InChIKeyGLLQOHKYMRCQQC-UHFFFAOYSA-N
XLogP3.28
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
1-(3,4-dimethylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 17279067
1-(3-bromo-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 110866440
1-(1-methylpiperidin-4-yl)-3-naphthalen-2-ylurea
CID 78832160
1-(3-chloro-4-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 24528836
1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 47133004
1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 110706232
1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041
1-[4-[1-(methylamino)ethyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 61340940
1-(4-fluoro-3-methylphenyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
CID 99581606
1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea
CID 100754869
2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976871

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea (CID 71864855) is 1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea is CSc1ccc(NC(=O)NC2CCN(C)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is GLLQOHKYMRCQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-18-7-5-10(6-8-18)16-14(19)17-11-3-4-13(20-2)12(15)9-11/h3-4,9-10H,5-8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea?
1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 313.85 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 71864855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).