pentadecan-4-ylsulfanylurea

C16H34N2OS — CID 175319931

IUPACpentadecan-4-ylsulfanylurea
SMILESCCCCCCCCCCCC(CCC)SNC(N)=O
InChIInChI=1S/C16H34N2OS/c1-3-5-6-7-8-9-10-11-12-14-15(13-4-2)20-18-16(17)19/h15H,3-14H2,1-2H3,(H3,17,18,19)
InChIKeyOYMBFDHRXXVWGW-UHFFFAOYSA-N
MW302.53 g/mol
LogP5.39
Rot. Bonds14

About pentadecan-4-ylsulfanylurea

pentadecan-4-ylsulfanylurea (PubChem CID 175319931) has the molecular formula C16H34N2OS and a molecular weight of 302.53 g/mol. Its IUPAC name is pentadecan-4-ylsulfanylurea.

Molecular Properties

Compound Namepentadecan-4-ylsulfanylurea
PubChem CID175319931
Molecular FormulaC16H34N2OS
Molecular Weight302.53 g/mol
Exact Mass302.24
IUPAC Namepentadecan-4-ylsulfanylurea
SMILESCCCCCCCCCCCC(CCC)SNC(N)=O
InChIInChI=1S/C16H34N2OS/c1-3-5-6-7-8-9-10-11-12-14-15(13-4-2)20-18-16(17)19/h15H,3-14H2,1-2H3,(H3,17,18,19)
InChIKeyOYMBFDHRXXVWGW-UHFFFAOYSA-N
XLogP5.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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S-triacontan-13-yl propanethioate
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2-(propylamino)nonanamide
CID 60796532
2-(propylamino)octanamide
CID 60795649
2-hexyloctanamide
CID 87302701
2-octyldecanamide
CID 19104479
2-dodecylnonadecanamide
CID 175503182
methyl (2R)-2-methyltetradecanoate
CID 163045577
5-hydroxyoctadecanamide
CID 23176537
butylaminosulfanylurea
CID 174849545
methyl (2R)-2-methylnonanoate
CID 12525305

Frequently Asked Questions

What is the IUPAC name of pentadecan-4-ylsulfanylurea?
The IUPAC name of pentadecan-4-ylsulfanylurea (CID 175319931) is pentadecan-4-ylsulfanylurea.
What is the SMILES notation for pentadecan-4-ylsulfanylurea?
The canonical SMILES for pentadecan-4-ylsulfanylurea is CCCCCCCCCCCC(CCC)SNC(N)=O.
What is the InChIKey of pentadecan-4-ylsulfanylurea?
The InChIKey is OYMBFDHRXXVWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2OS/c1-3-5-6-7-8-9-10-11-12-14-15(13-4-2)20-18-16(17)19/h15H,3-14H2,1-2H3,(H3,17,18,19).
What are the key properties of pentadecan-4-ylsulfanylurea?
pentadecan-4-ylsulfanylurea has a molecular weight of 302.53 g/mol, XLogP of 5.39, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-4-ylsulfanylurea is sourced from PubChem (CID 175319931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).