N-(3-methyl-3-sulfanylbutyl)tetradecanamide

C19H39NOS — CID 155454259

IUPACN-(3-methyl-3-sulfanylbutyl)tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NCCC(C)(C)S
InChIInChI=1S/C19H39NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19(2,3)22/h22H,4-17H2,1-3H3,(H,20,21)
InChIKeyCTHKEKKMUJTKST-UHFFFAOYSA-N
MW329.59 g/mol
LogP5.90
Rot. Bonds15

About N-(3-methyl-3-sulfanylbutyl)tetradecanamide

N-(3-methyl-3-sulfanylbutyl)tetradecanamide (PubChem CID 155454259) has the molecular formula C19H39NOS and a molecular weight of 329.59 g/mol. Its IUPAC name is N-(3-methyl-3-sulfanylbutyl)tetradecanamide.

Molecular Properties

Compound NameN-(3-methyl-3-sulfanylbutyl)tetradecanamide
PubChem CID155454259
Molecular FormulaC19H39NOS
Molecular Weight329.59 g/mol
Exact Mass329.28
IUPAC NameN-(3-methyl-3-sulfanylbutyl)tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NCCC(C)(C)S
InChIInChI=1S/C19H39NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19(2,3)22/h22H,4-17H2,1-3H3,(H,20,21)
InChIKeyCTHKEKKMUJTKST-UHFFFAOYSA-N
XLogP5.90
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.59
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-decyl-7,7-dimethyloctanamide
CID 139961894
N-[12-(decanoylamino)dodecyl]decanamide
CID 142735988
N-[4-(docosanoylamino)butyl]docosanamide
CID 87333313
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[3-(triacontanoylamino)propyl]triacontanamide
CID 89373214

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-3-sulfanylbutyl)tetradecanamide?
The IUPAC name of N-(3-methyl-3-sulfanylbutyl)tetradecanamide (CID 155454259) is N-(3-methyl-3-sulfanylbutyl)tetradecanamide.
What is the SMILES notation for N-(3-methyl-3-sulfanylbutyl)tetradecanamide?
The canonical SMILES for N-(3-methyl-3-sulfanylbutyl)tetradecanamide is CCCCCCCCCCCCCC(=O)NCCC(C)(C)S.
What is the InChIKey of N-(3-methyl-3-sulfanylbutyl)tetradecanamide?
The InChIKey is CTHKEKKMUJTKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19(2,3)22/h22H,4-17H2,1-3H3,(H,20,21).
What are the key properties of N-(3-methyl-3-sulfanylbutyl)tetradecanamide?
N-(3-methyl-3-sulfanylbutyl)tetradecanamide has a molecular weight of 329.59 g/mol, XLogP of 5.90, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-3-sulfanylbutyl)tetradecanamide is sourced from PubChem (CID 155454259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).