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

C12H15NS — CID 143253685

IUPAC8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione
SMILESCC1(C)C=CC=C2CC(=S)NCC2=C1
InChIInChI=1S/C12H15NS/c1-12(2)5-3-4-9-6-11(14)13-8-10(9)7-12/h3-5,7H,6,8H2,1-2H3,(H,13,14)
InChIKeyFHMFAQNEDJRQOE-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.76
Rot. Bonds

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

8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione (PubChem CID 143253685) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione.

Molecular Properties

Compound Name8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione
PubChem CID143253685
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione
SMILESCC1(C)C=CC=C2CC(=S)NCC2=C1
InChIInChI=1S/C12H15NS/c1-12(2)5-3-4-9-6-11(14)13-8-10(9)7-12/h3-5,7H,6,8H2,1-2H3,(H,13,14)
InChIKeyFHMFAQNEDJRQOE-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide
CID 142116799
3,4,4a,5-tetrahydro-2H-isoquinoline-1-thione
CID 88468276
(3Z)-3-[(Z)-but-2-enylidene]piperidine
CID 89075627
(3E,4Z)-4-ethylidene-3-prop-2-enylidenepiperidine-2-thione
CID 89510181
3-Ethylidene-4-prop-2-enylidenepiperidine
CID 123240043
4-Ethylidene-3-prop-2-enylidenepiperidine-2-thione
CID 123559865
3,4,6,7-tetrahydro-2H-isoquinoline-1-thione
CID 123723862
5,6,7,8-tetrahydro-2H-2,6-naphthyridine-3-thione
CID 129238579
(3E,4Z)-4-ethylidene-3-prop-2-enylidenepiperidine
CID 135293785
6,6-Dimethyl-1,2,3,4-tetrahydrocyclohepta[c]pyridine
CID 138722223
(4Z)-4-[(Z)-but-2-enylidene]-3-methylidenepiperidine
CID 139458893
(3E,4Z)-3-ethylidene-4-prop-2-enylidenepiperidine
CID 141963389

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione?
The IUPAC name of 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione (CID 143253685) is 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione.
What is the SMILES notation for 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione?
The canonical SMILES for 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione is CC1(C)C=CC=C2CC(=S)NCC2=C1.
What is the InChIKey of 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione?
The InChIKey is FHMFAQNEDJRQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-12(2)5-3-4-9-6-11(14)13-8-10(9)7-12/h3-5,7H,6,8H2,1-2H3,(H,13,14).
What are the key properties of 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione?
8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-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-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione is sourced from PubChem (CID 143253685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).