N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide

C12H23N3OS — CID 79159951

IUPACN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide
SMILESCC1CCCN(C(=O)NC(C(N)=S)C(C)C)C1
InChIInChI=1S/C12H23N3OS/c1-8(2)10(11(13)17)14-12(16)15-6-4-5-9(3)7-15/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyGJTNFKPMVONPNB-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.74
Rot. Bonds3

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

N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide (PubChem CID 79159951) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide
PubChem CID79159951
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide
SMILESCC1CCCN(C(=O)NC(C(N)=S)C(C)C)C1
InChIInChI=1S/C12H23N3OS/c1-8(2)10(11(13)17)14-12(16)15-6-4-5-9(3)7-15/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyGJTNFKPMVONPNB-UHFFFAOYSA-N
XLogP1.74
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-oxobutan-2-yl)-3-methylpiperidine-1-carboxamide
CID 116657977
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 79009778
3-methyl-2-(methylamino)-1-(3-methylpiperidin-1-yl)butan-1-one
CID 59011431
3-methyl-N-(4-methylpentan-2-yl)piperidine-1-carboxamide
CID 115760637
N-hexan-2-yl-3-methylpiperidine-1-carboxamide
CID 116655502
3-methylpiperidine-1-carboxamide
CID 16786142
3-methyl-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 60577941
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
N-(4-amino-4-sulfanylidenebutyl)-3-methylpiperidine-1-carboxamide
CID 79159564
methyl 3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate
CID 5027485
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028
(3S)-3-methyl-N-[(2S)-4-methylsulfonylbutan-2-yl]piperidine-1-carboxamide
CID 97108959

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide (CID 79159951) is N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide is CC1CCCN(C(=O)NC(C(N)=S)C(C)C)C1.
What is the InChIKey of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide?
The InChIKey is GJTNFKPMVONPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-8(2)10(11(13)17)14-12(16)15-6-4-5-9(3)7-15/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16).
What are the key properties of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide?
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3-methylpiperidine-1-carboxamide has a molecular weight of 257.40 g/mol, XLogP of 1.74, 3 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)-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 79159951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).