N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide

C12H24N2OS — CID 80594937

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide
SMILESCN(CC(C)(C)CN)C(=O)C1CCCCS1
InChIInChI=1S/C12H24N2OS/c1-12(2,8-13)9-14(3)11(15)10-6-4-5-7-16-10/h10H,4-9,13H2,1-3H3
InChIKeyVLASXOCTTCMJFL-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.72
Rot. Bonds4

About N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide

N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide (PubChem CID 80594937) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide
PubChem CID80594937
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide
SMILESCN(CC(C)(C)CN)C(=O)C1CCCCS1
InChIInChI=1S/C12H24N2OS/c1-12(2,8-13)9-14(3)11(15)10-6-4-5-7-16-10/h10H,4-9,13H2,1-3H3
InChIKeyVLASXOCTTCMJFL-UHFFFAOYSA-N
XLogP1.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide (CID 80594937) is N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide is CN(CC(C)(C)CN)C(=O)C1CCCCS1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide?
The InChIKey is VLASXOCTTCMJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-12(2,8-13)9-14(3)11(15)10-6-4-5-7-16-10/h10H,4-9,13H2,1-3H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide?
N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide has a molecular weight of 244.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide is sourced from PubChem (CID 80594937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).