4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole

C10H12N2S — CID 143328705

IUPAC4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole
SMILESCC1=CC=C(c2csnn2)CCC1
InChIInChI=1S/C10H12N2S/c1-8-3-2-4-9(6-5-8)10-7-13-12-11-10/h5-7H,2-4H2,1H3
InChIKeyPLUIIMJPLKSCEJ-UHFFFAOYSA-N
MW192.29 g/mol
LogP3.05
Rot. Bonds1

About 4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole

4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole (PubChem CID 143328705) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole.

Molecular Properties

Compound Name4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole
PubChem CID143328705
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole
SMILESCC1=CC=C(c2csnn2)CCC1
InChIInChI=1S/C10H12N2S/c1-8-3-2-4-9(6-5-8)10-7-13-12-11-10/h5-7H,2-4H2,1H3
InChIKeyPLUIIMJPLKSCEJ-UHFFFAOYSA-N
XLogP3.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole?
The IUPAC name of 4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole (CID 143328705) is 4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole.
What is the SMILES notation for 4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole?
The canonical SMILES for 4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole is CC1=CC=C(c2csnn2)CCC1.
What is the InChIKey of 4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole?
The InChIKey is PLUIIMJPLKSCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-8-3-2-4-9(6-5-8)10-7-13-12-11-10/h5-7H,2-4H2,1H3.
What are the key properties of 4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole?
4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole has a molecular weight of 192.29 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohepta-1,3-dien-1-yl)thiadiazole is sourced from PubChem (CID 143328705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).