8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione

C12H15NS — CID 143253436

IUPAC8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione
SMILESCC1(C)C=CC=C2CCNC(=S)C2=C1
InChIInChI=1S/C12H15NS/c1-12(2)6-3-4-9-5-7-13-11(14)10(9)8-12/h3-4,6,8H,5,7H2,1-2H3,(H,13,14)
InChIKeyZZADSZLYIIWWKX-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.76
Rot. Bonds

About 8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione

8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione (PubChem CID 143253436) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione.

Molecular Properties

Compound Name8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione
PubChem CID143253436
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione
SMILESCC1(C)C=CC=C2CCNC(=S)C2=C1
InChIInChI=1S/C12H15NS/c1-12(2)6-3-4-9-5-7-13-11(14)10(9)8-12/h3-4,6,8H,5,7H2,1-2H3,(H,13,14)
InChIKeyZZADSZLYIIWWKX-UHFFFAOYSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8,8-dimethyl-1,2,3,4-tetrahydrocyclohepta[b]pyridine;ethane
CID 143347512
8,8-dimethyl-4H-cyclohepta[d][1,3]dioxine
CID 170194792
2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione
CID 129274969
6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine
CID 143335363
1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone
CID 142234797
N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione
CID 143390425
4,4,6,6-tetramethyl-1H-cyclohepta[b]pyridine
CID 166120455
7-methyl-1,2,3,7-tetrahydrocyclohepta[b]pyrrole
CID 171502429
dimethyl-(2-sulfanylidenepyrrolidin-3-ylidene)azanium
CID 19100507
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)ethenamine
CID 170198624
3-(1,7,7-trimethylcyclohepta[c]pyrazol-3-yl)piperidine-2,6-dione
CID 175620442
3,3,7-trimethyl-1,2-dihydroazepine
CID 129170627

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione?
The IUPAC name of 8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione (CID 143253436) is 8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione.
What is the SMILES notation for 8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione?
The canonical SMILES for 8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione is CC1(C)C=CC=C2CCNC(=S)C2=C1.
What is the InChIKey of 8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione?
The InChIKey is ZZADSZLYIIWWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-12(2)6-3-4-9-5-7-13-11(14)10(9)8-12/h3-4,6,8H,5,7H2,1-2H3,(H,13,14).
What are the key properties of 8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione?
8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione has a molecular weight of 205.33 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione is sourced from PubChem (CID 143253436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).