1-(2-benzylsulfanylethyl)-3-propylurea

C13H20N2OS — CID 94870511

IUPAC1-(2-benzylsulfanylethyl)-3-propylurea
SMILESCCCNC(=O)NCCSCc1ccccc1
InChIInChI=1S/C13H20N2OS/c1-2-8-14-13(16)15-9-10-17-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H2,14,15,16)
InChIKeyCKKGJIVHOYDDBI-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.63
Rot. Bonds7

About 1-(2-benzylsulfanylethyl)-3-propylurea

1-(2-benzylsulfanylethyl)-3-propylurea (PubChem CID 94870511) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-propylurea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-propylurea
PubChem CID94870511
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(2-benzylsulfanylethyl)-3-propylurea
SMILESCCCNC(=O)NCCSCc1ccccc1
InChIInChI=1S/C13H20N2OS/c1-2-8-14-13(16)15-9-10-17-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H2,14,15,16)
InChIKeyCKKGJIVHOYDDBI-UHFFFAOYSA-N
XLogP2.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.63
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-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748298
(2R)-N-(2-benzylsulfanylethyl)-2-[(2-phenylacetyl)amino]pentanamide
CID 95767147
butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate
CID 3872769
1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea
CID 3869788
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
2-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea
CID 3582035
1-(4-phenylsulfanylbutyl)-3-propylurea
CID 141077267
N-(2-benzylsulfanylethyl)naphthalene-1-carboxamide
CID 18287141

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-propylurea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-propylurea (CID 94870511) is 1-(2-benzylsulfanylethyl)-3-propylurea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-propylurea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-propylurea is CCCNC(=O)NCCSCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-propylurea?
The InChIKey is CKKGJIVHOYDDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-8-14-13(16)15-9-10-17-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H2,14,15,16).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-propylurea?
1-(2-benzylsulfanylethyl)-3-propylurea has a molecular weight of 252.38 g/mol, XLogP of 2.63, 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-propylurea is sourced from PubChem (CID 94870511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).