N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine

C9H17NO2S — CID 170117431

IUPACN-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine
SMILESC=C(NC1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C9H17NO2S/c1-7(2)8(3)10-9-4-5-13(11,12)6-9/h7,9-10H,3-6H2,1-2H3
InChIKeyKAKDNDQYVCJHPO-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.93
Rot. Bonds3

About N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine

N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine (PubChem CID 170117431) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine
PubChem CID170117431
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine
SMILESC=C(NC1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C9H17NO2S/c1-7(2)8(3)10-9-4-5-13(11,12)6-9/h7,9-10H,3-6H2,1-2H3
InChIKeyKAKDNDQYVCJHPO-UHFFFAOYSA-N
XLogP0.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-methylbut-1-en-2-yl)-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

Related Compounds

2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 16637214
propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
CID 40500494
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine (CID 170117431) is N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine is C=C(NC1CCS(=O)(=O)C1)C(C)C.
What is the InChIKey of N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine?
The InChIKey is KAKDNDQYVCJHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(2)8(3)10-9-4-5-13(11,12)6-9/h7,9-10H,3-6H2,1-2H3.
What are the key properties of N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine?
N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine has a molecular weight of 203.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 170117431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).