1,3-dipentyl-1-prop-2-enylsulfanylurea

C14H28N2OS — CID 88765921

IUPAC1,3-dipentyl-1-prop-2-enylsulfanylurea
SMILESC=CCSN(CCCCC)C(=O)NCCCCC
InChIInChI=1S/C14H28N2OS/c1-4-7-9-11-15-14(17)16(18-13-6-3)12-10-8-5-2/h6H,3-5,7-13H2,1-2H3,(H,15,17)
InChIKeyRKLHQVZMDJCVOM-UHFFFAOYSA-N
MW272.46 g/mol
LogP4.21
Rot. Bonds11

About 1,3-dipentyl-1-prop-2-enylsulfanylurea

1,3-dipentyl-1-prop-2-enylsulfanylurea (PubChem CID 88765921) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 1,3-dipentyl-1-prop-2-enylsulfanylurea.

Molecular Properties

Compound Name1,3-dipentyl-1-prop-2-enylsulfanylurea
PubChem CID88765921
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name1,3-dipentyl-1-prop-2-enylsulfanylurea
SMILESC=CCSN(CCCCC)C(=O)NCCCCC
InChIInChI=1S/C14H28N2OS/c1-4-7-9-11-15-14(17)16(18-13-6-3)12-10-8-5-2/h6H,3-5,7-13H2,1-2H3,(H,15,17)
InChIKeyRKLHQVZMDJCVOM-UHFFFAOYSA-N
XLogP4.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
1,1,3-tri(undecyl)urea
CID 168918847
methane;1,1,3-trioctylurea
CID 163789497
1-pentyl-3-prop-2-enyl-1-sulfanylurea
CID 88764392
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
CID 88673978
1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
CID 123349591
N-heptadecylprop-2-enamide
CID 20727742
N-dodecyl-N-(dodecylcarbamoyl)henicosanamide
CID 54179843
(pentylamino) N-prop-2-enylcarbamate
CID 87530951
N-[3-(dioctylamino)propyl]prop-2-enamide
CID 54306964
N-[3-[hexyl(methyl)amino]propyl]prop-2-enamide
CID 129275452
1,3-dibutyl-1-(butylcarbamoyl)urea
CID 101342122

Frequently Asked Questions

What is the IUPAC name of 1,3-dipentyl-1-prop-2-enylsulfanylurea?
The IUPAC name of 1,3-dipentyl-1-prop-2-enylsulfanylurea (CID 88765921) is 1,3-dipentyl-1-prop-2-enylsulfanylurea.
What is the SMILES notation for 1,3-dipentyl-1-prop-2-enylsulfanylurea?
The canonical SMILES for 1,3-dipentyl-1-prop-2-enylsulfanylurea is C=CCSN(CCCCC)C(=O)NCCCCC.
What is the InChIKey of 1,3-dipentyl-1-prop-2-enylsulfanylurea?
The InChIKey is RKLHQVZMDJCVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-4-7-9-11-15-14(17)16(18-13-6-3)12-10-8-5-2/h6H,3-5,7-13H2,1-2H3,(H,15,17).
What are the key properties of 1,3-dipentyl-1-prop-2-enylsulfanylurea?
1,3-dipentyl-1-prop-2-enylsulfanylurea has a molecular weight of 272.46 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipentyl-1-prop-2-enylsulfanylurea is sourced from PubChem (CID 88765921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).