(3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine

C13H22N2O2S2 — CID 95592435

IUPAC(3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cc1csc(C(C)(C)C)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O2S2/c1-13(2,3)12-14-10(8-18-12)7-15(4)11-5-6-19(16,17)9-11/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1
InChIKeyPMSQCUYQFFMXAG-NSHDSACASA-N
MW302.47 g/mol
LogP2.06
Rot. Bonds3

About (3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine

(3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 95592435) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is (3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID95592435
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name(3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cc1csc(C(C)(C)C)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O2S2/c1-13(2,3)12-14-10(8-18-12)7-15(4)11-5-6-19(16,17)9-11/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1
InChIKeyPMSQCUYQFFMXAG-NSHDSACASA-N
XLogP2.06
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine 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 (3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 95592435) is (3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(Cc1csc(C(C)(C)C)n1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is PMSQCUYQFFMXAG-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-13(2,3)12-14-10(8-18-12)7-15(4)11-5-6-19(16,17)9-11/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1.
What are the key properties of (3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
(3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 302.47 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 95592435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).