4-hepta-1,3-dien-2-ylthiadiazole

C9H12N2S — CID 123693145

IUPAC4-hepta-1,3-dien-2-ylthiadiazole
SMILESC=C(C=CCCC)c1csnn1
InChIInChI=1S/C9H12N2S/c1-3-4-5-6-8(2)9-7-12-11-10-9/h5-7H,2-4H2,1H3
InChIKeyXHCSJVUTVUTKJH-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.91
Rot. Bonds4

About 4-hepta-1,3-dien-2-ylthiadiazole

4-hepta-1,3-dien-2-ylthiadiazole (PubChem CID 123693145) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 4-hepta-1,3-dien-2-ylthiadiazole.

Molecular Properties

Compound Name4-hepta-1,3-dien-2-ylthiadiazole
PubChem CID123693145
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name4-hepta-1,3-dien-2-ylthiadiazole
SMILESC=C(C=CCCC)c1csnn1
InChIInChI=1S/C9H12N2S/c1-3-4-5-6-8(2)9-7-12-11-10-9/h5-7H,2-4H2,1H3
InChIKeyXHCSJVUTVUTKJH-UHFFFAOYSA-N
XLogP2.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Methylprop-1-enyl)thiadiazole
CID 13625204
4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole
CID 146168346
4-Prop-1-enylthiadiazole
CID 85443132
4-(4-Methylcyclohexa-1,3-dien-1-yl)thiadiazole
CID 142147616
ethane;4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]thiadiazole
CID 143217267
4-(4-Methylcyclohepta-1,3-dien-1-yl)thiadiazole
CID 143328705
4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]thiadiazole
CID 143328755
4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methylthiadiazole
CID 143618646
Ethane;4-(4-methylcyclohexa-1,5-dien-1-yl)thiadiazole
CID 143818194
4-(4-Propan-2-ylidenecyclohexa-1,5-dien-1-yl)thiadiazole
CID 162095951
4-But-1-enylthiadiazole
CID 173412708
4-But-2-enylthiadiazole
CID 173412709

Frequently Asked Questions

What is the IUPAC name of 4-hepta-1,3-dien-2-ylthiadiazole?
The IUPAC name of 4-hepta-1,3-dien-2-ylthiadiazole (CID 123693145) is 4-hepta-1,3-dien-2-ylthiadiazole.
What is the SMILES notation for 4-hepta-1,3-dien-2-ylthiadiazole?
The canonical SMILES for 4-hepta-1,3-dien-2-ylthiadiazole is C=C(C=CCCC)c1csnn1.
What is the InChIKey of 4-hepta-1,3-dien-2-ylthiadiazole?
The InChIKey is XHCSJVUTVUTKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-3-4-5-6-8(2)9-7-12-11-10-9/h5-7H,2-4H2,1H3.
What are the key properties of 4-hepta-1,3-dien-2-ylthiadiazole?
4-hepta-1,3-dien-2-ylthiadiazole has a molecular weight of 180.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hepta-1,3-dien-2-ylthiadiazole is sourced from PubChem (CID 123693145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).