N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide

C13H24N2O2S — CID 82103958

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCC(C)CC(=O)N(CCC(N)=S)CC1CCCO1
InChIInChI=1S/C13H24N2O2S/c1-10(2)8-13(16)15(6-5-12(14)18)9-11-4-3-7-17-11/h10-11H,3-9H2,1-2H3,(H2,14,18)
InChIKeyREYJRKNBSLVGNA-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.72
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide

N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 82103958) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide
PubChem CID82103958
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCC(C)CC(=O)N(CCC(N)=S)CC1CCCO1
InChIInChI=1S/C13H24N2O2S/c1-10(2)8-13(16)15(6-5-12(14)18)9-11-4-3-7-17-11/h10-11H,3-9H2,1-2H3,(H2,14,18)
InChIKeyREYJRKNBSLVGNA-UHFFFAOYSA-N
XLogP1.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
CID 82103957
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2-(oxolan-2-yl)acetamide
CID 65155617
3-amino-N-(oxan-2-ylmethyl)-N-propylbutanamide
CID 119777186
3-amino-N-(oxan-2-ylmethyl)-N-propylbutanamide;hydrochloride
CID 119777185
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382
5-amino-N,N-bis(oxolan-2-ylmethyl)hexanamide
CID 82850780
3,4,4-trimethyl-N-(oxan-2-ylmethyl)-N-propylpentanamide
CID 86901393
3-[acetyl(oxolan-2-ylmethyl)amino]-N,N-diethylpropanamide
CID 113117319
(2S,3S)-2-amino-N-ethyl-3-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 61435057
methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964270
ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671269
4-amino-N,N-bis(oxolan-2-ylmethyl)butanamide
CID 54873321

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide (CID 82103958) is N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide is CC(C)CC(=O)N(CCC(N)=S)CC1CCCO1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is REYJRKNBSLVGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-10(2)8-13(16)15(6-5-12(14)18)9-11-4-3-7-17-11/h10-11H,3-9H2,1-2H3,(H2,14,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 272.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 82103958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).