1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea

C15H21ClN2O2S — CID 86265251

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSC1CCOCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2S/c16-13-3-1-12(2-4-13)11-18-15(19)17-7-10-21-14-5-8-20-9-6-14/h1-4,14H,5-11H2,(H2,17,18,19)
InChIKeyBHYWUPHFLXIPSL-UHFFFAOYSA-N
MW328.86 g/mol
LogP3.05
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea

1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea (PubChem CID 86265251) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
PubChem CID86265251
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.86 g/mol
Exact Mass328.10
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSC1CCOCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2S/c16-13-3-1-12(2-4-13)11-18-15(19)17-7-10-21-14-5-8-20-9-6-14/h1-4,14H,5-11H2,(H2,17,18,19)
InChIKeyBHYWUPHFLXIPSL-UHFFFAOYSA-N
XLogP3.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
CID 86265219
1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea
CID 131944629
3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
CID 86265215
N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121152792
2-[(4-chlorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099718
1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea
CID 71792728
1-[(4-chlorophenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 36874306
1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea
CID 90615429
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 46555601
1-[(4-chlorophenyl)methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide
CID 45015794
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
1-[(4-chlorophenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)urea
CID 42890774

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea (CID 86265251) is 1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea is O=C(NCCSC1CCOCC1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
The InChIKey is BHYWUPHFLXIPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c16-13-3-1-12(2-4-13)11-18-15(19)17-7-10-21-14-5-8-20-9-6-14/h1-4,14H,5-11H2,(H2,17,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea has a molecular weight of 328.86 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 86265251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).