N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C9H15NO2S — CID 103605385

IUPACN-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCC(C)=CCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H15NO2S/c1-8(2)3-5-10-9-4-6-13(11,12)7-9/h3-4,6,9-10H,5,7H2,1-2H3
InChIKeyUISHUFWZELQNRX-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.85
Rot. Bonds3

About N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 103605385) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID103605385
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC NameN-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCC(C)=CCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H15NO2S/c1-8(2)3-5-10-9-4-6-13(11,12)7-9/h3-4,6,9-10H,5,7H2,1-2H3
InChIKeyUISHUFWZELQNRX-UHFFFAOYSA-N
XLogP0.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-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

Related Compounds

3-(Butylamino)-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13809525
N-(2-fluoroethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80693750
N-(3-fluoropropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 81107076
N-(1,1-difluoropropan-2-yl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 102869686
(1,1-Dioxido-2,3-dihydro-3-thienyl)(1-ethylpropyl)amine
CID 50958657
N-tert-butyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 57957330
3-(Methylamino)-2,3-dihydro-1lambda6-thiophene-1,1-dione
CID 58168806
1,1-dioxo-N-propan-2-yl-2,3-dihydrothiophen-3-amine
CID 60694991
ethane;5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342092
5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342093
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
CID 143342384
(3R)-5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342778

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 103605385) is N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is CC(C)=CCNC1C=CS(=O)(=O)C1.
What is the InChIKey of N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is UISHUFWZELQNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-8(2)3-5-10-9-4-6-13(11,12)7-9/h3-4,6,9-10H,5,7H2,1-2H3.
What are the key properties of N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 201.29 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 N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 103605385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).