3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide

C13H25N3OS — CID 107164095

IUPAC3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCN1CCC(C)(CNC(=O)C(C)(C)C(N)=S)CC1
InChIInChI=1S/C13H25N3OS/c1-12(2,10(14)18)11(17)15-9-13(3)5-7-16(4)8-6-13/h5-9H2,1-4H3,(H2,14,18)(H,15,17)
InChIKeyDJKYGQHVMDPYAO-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.15
Rot. Bonds4

About 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide

3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 107164095) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID107164095
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCN1CCC(C)(CNC(=O)C(C)(C)C(N)=S)CC1
InChIInChI=1S/C13H25N3OS/c1-12(2,10(14)18)11(17)15-9-13(3)5-7-16(4)8-6-13/h5-9H2,1-4H3,(H2,14,18)(H,15,17)
InChIKeyDJKYGQHVMDPYAO-UHFFFAOYSA-N
XLogP1.15
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide
CID 65536671
2-Ethyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide
CID 65537635
2,2-Dimethyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propanethioamide
CID 65537639
2-Methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide
CID 114292382
4,4-Piperidinedimethanamine, 1-acetyl-
CID 15057816
1-(2,2-Dimethylpropanoyl)piperidine-4-carbothioamide
CID 39247454
N-[[4-(aminomethyl)-1-methylpiperidin-4-yl]methyl]acetamide
CID 54510689
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethylpropanamide
CID 104007219
3-(Methylamino)-1-piperidin-1-yl-2-sulfanylidenepropan-1-one
CID 123303971
N-(3,3-dimethylbutyl)-3-piperidin-1-ylpropanamide
CID 158532871
1-[4-[2-(Ethylamino)ethyl]-4-methylpiperidin-1-yl]propan-1-one
CID 170411945
3-(4-Methylpiperidin-1-yl)-3-oxopropanethioamide
CID 28942321

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide (CID 107164095) is 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide is CN1CCC(C)(CNC(=O)C(C)(C)C(N)=S)CC1.
What is the InChIKey of 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is DJKYGQHVMDPYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-12(2,10(14)18)11(17)15-9-13(3)5-7-16(4)8-6-13/h5-9H2,1-4H3,(H2,14,18)(H,15,17).
What are the key properties of 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 271.43 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 107164095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).