[2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid

C11H22N2OS — CID 115170602

IUPAC[2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid
SMILESCN1CCCC(C(C)(C)CNC(=O)S)C1
InChIInChI=1S/C11H22N2OS/c1-11(2,8-12-10(14)15)9-5-4-6-13(3)7-9/h9H,4-8H2,1-3H3,(H2,12,14,15)
InChIKeyKBGZMAKYZMGUDS-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.99
Rot. Bonds3

About [2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid

[2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid (PubChem CID 115170602) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is [2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid.

Molecular Properties

Compound Name[2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid
PubChem CID115170602
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name[2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid
SMILESCN1CCCC(C(C)(C)CNC(=O)S)C1
InChIInChI=1S/C11H22N2OS/c1-11(2,8-12-10(14)15)9-5-4-6-13(3)7-9/h9H,4-8H2,1-3H3,(H2,12,14,15)
InChIKeyKBGZMAKYZMGUDS-UHFFFAOYSA-N
XLogP1.99
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]acetamide
CID 115191508
2-hydroxy-2-methyl-N-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]propanamide
CID 115179064
2-(cyclopropylamino)-N-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]acetamide
CID 115158615
N-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-2-(propan-2-ylamino)acetamide
CID 115158389
3-cyano-N-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]propanamide
CID 115174091
N-[2-methyl-2-(1-methylpyrrolidin-3-yl)propyl]acetamide
CID 115191509
2-hydroxy-N-[2-methyl-2-(1-methylpyrrolidin-3-yl)propyl]acetamide
CID 115140342
2-methyl-3-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]propanoic acid
CID 115219677
2-methyl-2-(1-methylpiperidin-3-yl)propane-1-thiol
CID 116866531
N-(chloromethyl)-2-methyl-2-(1-methylpiperidin-3-yl)propan-1-amine
CID 115263731
(E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid
CID 115237429
1-cyano-N-[2-methyl-2-(1-methylpyrrolidin-3-yl)propyl]formamide
CID 115172849

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid?
The IUPAC name of [2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid (CID 115170602) is [2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid.
What is the SMILES notation for [2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid?
The canonical SMILES for [2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid is CN1CCCC(C(C)(C)CNC(=O)S)C1.
What is the InChIKey of [2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid?
The InChIKey is KBGZMAKYZMGUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-11(2,8-12-10(14)15)9-5-4-6-13(3)7-9/h9H,4-8H2,1-3H3,(H2,12,14,15).
What are the key properties of [2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid?
[2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid has a molecular weight of 230.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid is sourced from PubChem (CID 115170602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).