3-methylbut-2-enyl methanimidothioate

C6H11NS — CID 155383674

IUPAC3-methylbut-2-enyl methanimidothioate
SMILES[H]/N=C/SCC=C(C)C
InChIInChI=1S/C6H11NS/c1-6(2)3-4-8-5-7/h3,5,7H,4H2,1-2H3/b7-5+
InChIKeyWLCFODBCXDNVBQ-FNORWQNLSA-N
MW129.23 g/mol
LogP2.29
Rot. Bonds3

About 3-methylbut-2-enyl methanimidothioate

3-methylbut-2-enyl methanimidothioate (PubChem CID 155383674) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 3-methylbut-2-enyl methanimidothioate.

Molecular Properties

Compound Name3-methylbut-2-enyl methanimidothioate
PubChem CID155383674
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name3-methylbut-2-enyl methanimidothioate
SMILES[H]/N=C/SCC=C(C)C
InChIInChI=1S/C6H11NS/c1-6(2)3-4-8-5-7/h3,5,7H,4H2,1-2H3/b7-5+
InChIKeyWLCFODBCXDNVBQ-FNORWQNLSA-N
XLogP2.29
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methylbut-2-enyl methanimidothioate 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-methanimidoylsulfanylacetic acid
CID 134973785
methanimidoyl methanimidothioate;propane
CID 142059269
3-methyl-1-prop-1-ynylsulfanylbut-2-ene
CID 12522271
(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-imine
CID 134417522
2-methylprop-1-enyl methanimidate
CID 143570958
(E)-3-methyl(411C)but-2-en-1-ol
CID 11693897
3-methylbut-2-enylsulfanylurea
CID 174386122
2-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 12631137
5-methylhex-4-en-2-yl 2-hydroxyethanimidate
CID 146420576
propan-2-yl methanimidothioate
CID 89365201
1-methyl-1-(3-methylbut-2-enyl)guanidine
CID 87780057
methyl N-methanimidoylethanimidothioate
CID 129258091

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl methanimidothioate?
The IUPAC name of 3-methylbut-2-enyl methanimidothioate (CID 155383674) is 3-methylbut-2-enyl methanimidothioate.
What is the SMILES notation for 3-methylbut-2-enyl methanimidothioate?
The canonical SMILES for 3-methylbut-2-enyl methanimidothioate is [H]/N=C/SCC=C(C)C.
What is the InChIKey of 3-methylbut-2-enyl methanimidothioate?
The InChIKey is WLCFODBCXDNVBQ-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NS/c1-6(2)3-4-8-5-7/h3,5,7H,4H2,1-2H3/b7-5+.
What are the key properties of 3-methylbut-2-enyl methanimidothioate?
3-methylbut-2-enyl methanimidothioate has a molecular weight of 129.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl methanimidothioate is sourced from PubChem (CID 155383674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).