1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea

C17H19ClN2OS — CID 3874204

IUPAC1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea
SMILESO=C(NCCSCc1ccccc1)NCc1ccccc1Cl
InChIInChI=1S/C17H19ClN2OS/c18-16-9-5-4-8-15(16)12-20-17(21)19-10-11-22-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H2,19,20,21)
InChIKeyXYIQLKDEEIOMCG-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.07
Rot. Bonds7

About 1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea

1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea (PubChem CID 3874204) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea
PubChem CID3874204
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea
SMILESO=C(NCCSCc1ccccc1)NCc1ccccc1Cl
InChIInChI=1S/C17H19ClN2OS/c18-16-9-5-4-8-15(16)12-20-17(21)19-10-11-22-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H2,19,20,21)
InChIKeyXYIQLKDEEIOMCG-UHFFFAOYSA-N
XLogP4.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis[(2-chlorophenyl)methyl]urea
CID 623497
Cumyluron
CID 11709249
[(2-Chlorophenyl)methyl]urea
CID 1484506
2-[(2-chloro-6-fluorobenzyl)thio]-N-(2-phenylethyl)acetamide
CID 961752
1-{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]ethyl}-3-phenylurea
CID 2177821
2-benzylsulfonyl-N-[(2-chlorophenyl)methyl]acetamide
CID 2210190
N-[(2-Chlorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 4219372
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(2-chlorophenyl)methyl]sulfanyl}propanamide
CID 4987746
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(4-chlorophenyl)methyl]sulfanyl}propanamide
CID 16034235
1-[(2-Chlorophenyl)methyl]-3-(3,3-diphenylpropyl)urea
CID 59729011
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(4-methylphenyl)methyl]sulfanyl}propanamide
CID 4086398
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 5057437

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea (CID 3874204) is 1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea is O=C(NCCSCc1ccccc1)NCc1ccccc1Cl.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea?
The InChIKey is XYIQLKDEEIOMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c18-16-9-5-4-8-15(16)12-20-17(21)19-10-11-22-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H2,19,20,21).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea?
1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea has a molecular weight of 334.87 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea is sourced from PubChem (CID 3874204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).