N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide

C17H34N2OS — CID 65448032

IUPACN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(C(N)=S)C(C)C
InChIInChI=1S/C17H34N2OS/c1-4-5-6-7-8-9-10-11-12-13-15(20)19-16(14(2)3)17(18)21/h14,16H,4-13H2,1-3H3,(H2,18,21)(H,19,20)
InChIKeyWXOQAZSLMQGJIP-UHFFFAOYSA-N
MW314.54 g/mol
LogP4.33
Rot. Bonds13

About N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide

N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide (PubChem CID 65448032) has the molecular formula C17H34N2OS and a molecular weight of 314.54 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide
PubChem CID65448032
Molecular FormulaC17H34N2OS
Molecular Weight314.54 g/mol
Exact Mass314.24
IUPAC NameN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(C(N)=S)C(C)C
InChIInChI=1S/C17H34N2OS/c1-4-5-6-7-8-9-10-11-12-13-15(20)19-16(14(2)3)17(18)21/h14,16H,4-13H2,1-3H3,(H2,18,21)(H,19,20)
InChIKeyWXOQAZSLMQGJIP-UHFFFAOYSA-N
XLogP4.33
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)nonanamide
CID 65450288
N-(1-amino-1-sulfanylidenepropan-2-yl)dodecanamide
CID 65449719
N-(1-amino-1-sulfanylidenepropan-2-yl)heptanamide
CID 114752749
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
N-[(3S)-2-methyl-4-oxopentan-3-yl]decanamide
CID 158440925
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
N-pentan-2-ylundecanamide
CID 173258559
N-[(2R)-1-aminopropan-2-yl]nonanamide
CID 104873041
N-butan-2-ylhexacosanamide
CID 163047877
N-octadecan-2-ylhexadecanamide
CID 87600664

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide?
The IUPAC name of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide (CID 65448032) is N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide?
The canonical SMILES for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide is CCCCCCCCCCCC(=O)NC(C(N)=S)C(C)C.
What is the InChIKey of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide?
The InChIKey is WXOQAZSLMQGJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2OS/c1-4-5-6-7-8-9-10-11-12-13-15(20)19-16(14(2)3)17(18)21/h14,16H,4-13H2,1-3H3,(H2,18,21)(H,19,20).
What are the key properties of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide?
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide has a molecular weight of 314.54 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide is sourced from PubChem (CID 65448032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).