3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide

C12H23N3OS — CID 55084851

IUPAC3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide
SMILESCN1CCCC(N(C)C(=O)C(C)(C)C(N)=S)C1
InChIInChI=1S/C12H23N3OS/c1-12(2,10(13)17)11(16)15(4)9-6-5-7-14(3)8-9/h9H,5-8H2,1-4H3,(H2,13,17)
InChIKeyWIGCQWFEADDING-UHFFFAOYSA-N
MW257.40 g/mol
LogP0.85
Rot. Bonds3

About 3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide

3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide (PubChem CID 55084851) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide
PubChem CID55084851
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide
SMILESCN1CCCC(N(C)C(=O)C(C)(C)C(N)=S)C1
InChIInChI=1S/C12H23N3OS/c1-12(2,10(13)17)11(16)15(4)9-6-5-7-14(3)8-9/h9H,5-8H2,1-4H3,(H2,13,17)
InChIKeyWIGCQWFEADDING-UHFFFAOYSA-N
XLogP0.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 50.85
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

2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid
CID 82820537
2-bromo-N,2-dimethyl-N-(1-methylpiperidin-3-yl)propanamide
CID 114328609
methyl 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoate
CID 115174806
1-methyl-1-(1-methylpiperidin-3-yl)urea
CID 62546065
4-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)butanamide
CID 115156994
2-amino-N-methyl-N-[(3S)-1-methylpiperidin-3-yl]acetamide
CID 66565804
N-methyl-N-(1-methylpiperidin-3-yl)-2-oxopropanamide
CID 115175567
3-amino-N,2,2-trimethyl-N-(1-methylpyrrolidin-3-yl)propanamide
CID 115154624
3-amino-N-methyl-N-(1-methylpiperidin-3-yl)cyclobutane-1-carboxamide
CID 115161473
3-carbamothioyl-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 62547513
2-amino-N-methyl-N-(1-methylpiperidin-3-yl)cyclopentane-1-carboxamide
CID 64824632
2-amino-2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]butanamide
CID 62545950

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide (CID 55084851) is 3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide is CN1CCCC(N(C)C(=O)C(C)(C)C(N)=S)C1.
What is the InChIKey of 3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide?
The InChIKey is WIGCQWFEADDING-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-12(2,10(13)17)11(16)15(4)9-6-5-7-14(3)8-9/h9H,5-8H2,1-4H3,(H2,13,17).
What are the key properties of 3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide?
3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide has a molecular weight of 257.40 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 55084851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).