2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate

C12H21N3S — CID 123340441

IUPAC2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate
SMILES[H]/N=C(\CNNC)SCC(C=C=C)=CCCC
InChIInChI=1S/C12H21N3S/c1-4-6-8-11(7-5-2)10-16-12(13)9-15-14-3/h7-8,13-15H,2,4,6,9-10H2,1,3H3/b11-8?,13-12+
InChIKeyVXLBJLIUQGURMS-ZHSPKSDKSA-N
MW239.39 g/mol
LogP2.49
Rot. Bonds8

About 2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate

2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate (PubChem CID 123340441) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate.

Molecular Properties

Compound Name2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate
PubChem CID123340441
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate
SMILES[H]/N=C(\CNNC)SCC(C=C=C)=CCCC
InChIInChI=1S/C12H21N3S/c1-4-6-8-11(7-5-2)10-16-12(13)9-15-14-3/h7-8,13-15H,2,4,6,9-10H2,1,3H3/b11-8?,13-12+
InChIKeyVXLBJLIUQGURMS-ZHSPKSDKSA-N
XLogP2.49
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate?
The IUPAC name of 2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate (CID 123340441) is 2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate.
What is the SMILES notation for 2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate?
The canonical SMILES for 2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate is [H]/N=C(\CNNC)SCC(C=C=C)=CCCC.
What is the InChIKey of 2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate?
The InChIKey is VXLBJLIUQGURMS-ZHSPKSDKSA-N. The full InChI is InChI=1S/C12H21N3S/c1-4-6-8-11(7-5-2)10-16-12(13)9-15-14-3/h7-8,13-15H,2,4,6,9-10H2,1,3H3/b11-8?,13-12+.
What are the key properties of 2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate?
2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate has a molecular weight of 239.39 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propa-1,2-dienylhex-2-enyl 2-(2-methylhydrazinyl)ethanimidothioate is sourced from PubChem (CID 123340441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).