3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate

C12H21NS2 — CID 134490944

IUPAC3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate
SMILESC/C=C\N=C(\C=C/C)SSC(C)C(C)C
InChIInChI=1S/C12H21NS2/c1-6-8-12(13-9-7-2)15-14-11(5)10(3)4/h6-11H,1-5H3/b8-6-,9-7-,13-12-
InChIKeyDWHLJZQDAONJHF-FPMRGYJOSA-N
MW243.44 g/mol
LogP4.92
Rot. Bonds5

About 3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate

3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate (PubChem CID 134490944) has the molecular formula C12H21NS2 and a molecular weight of 243.44 g/mol. Its IUPAC name is 3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate.

Molecular Properties

Compound Name3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate
PubChem CID134490944
Molecular FormulaC12H21NS2
Molecular Weight243.44 g/mol
Exact Mass243.11
IUPAC Name3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate
SMILESC/C=C\N=C(\C=C/C)SSC(C)C(C)C
InChIInChI=1S/C12H21NS2/c1-6-8-12(13-9-7-2)15-14-11(5)10(3)4/h6-11H,1-5H3/b8-6-,9-7-,13-12-
InChIKeyDWHLJZQDAONJHF-FPMRGYJOSA-N
XLogP4.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate 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 3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate?
The IUPAC name of 3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate (CID 134490944) is 3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate.
What is the SMILES notation for 3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate?
The canonical SMILES for 3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate is C/C=C\N=C(\C=C/C)SSC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate?
The InChIKey is DWHLJZQDAONJHF-FPMRGYJOSA-N. The full InChI is InChI=1S/C12H21NS2/c1-6-8-12(13-9-7-2)15-14-11(5)10(3)4/h6-11H,1-5H3/b8-6-,9-7-,13-12-.
What are the key properties of 3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate?
3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate has a molecular weight of 243.44 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate is sourced from PubChem (CID 134490944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).