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

C14H21NS — CID 143390473

IUPAC8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane
SMILESCC.CC1(C)C=CC=C2CC(=S)NCC2=C1
InChIInChI=1S/C12H15NS.C2H6/c1-12(2)5-3-4-9-6-11(14)13-8-10(9)7-12;1-2/h3-5,7H,6,8H2,1-2H3,(H,13,14);1-2H3
InChIKeyRNWWDBOMKUASSL-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.78
Rot. Bonds

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

8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane (PubChem CID 143390473) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane.

Molecular Properties

Compound Name8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane
PubChem CID143390473
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane
SMILESCC.CC1(C)C=CC=C2CC(=S)NCC2=C1
InChIInChI=1S/C12H15NS.C2H6/c1-12(2)5-3-4-9-6-11(14)13-8-10(9)7-12;1-2/h3-5,7H,6,8H2,1-2H3,(H,13,14);1-2H3
InChIKeyRNWWDBOMKUASSL-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.78
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

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-[(2Z)-2-methylpenta-2,4-dienylidene]piperidine
CID 89304043
(3E,4Z)-4-ethylidene-3-prop-2-enylidenepiperidine-2-thione
CID 89510181
4-Ethylidene-3-prop-2-enylidenepiperidine-2-thione
CID 123559865
3,4,6,7-tetrahydro-2H-isoquinoline-1-thione
CID 123723862
(3E)-4-methylidene-3-[(Z)-pent-3-en-2-ylidene]piperidine
CID 129238739
1,1,1-Trimethyl-5,6,7,8-tetrahydrothiopyrano[3,2-c]pyridine
CID 137395678
6,6-Dimethyl-1,2,3,4-tetrahydrocyclohepta[c]pyridine
CID 138722223
ethane;N-(2-methylcyclohexa-2,4-dien-1-yl)ethanethioamide
CID 141774091
(3E,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenepiperidine
CID 142373696
ethane;(3E,4Z)-3-ethylidene-4-prop-2-enylidenepiperidine
CID 143030913

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane?
The IUPAC name of 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane (CID 143390473) is 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane.
What is the SMILES notation for 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane?
The canonical SMILES for 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane is CC.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;ethane?
The InChIKey is RNWWDBOMKUASSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS.C2H6/c1-12(2)5-3-4-9-6-11(14)13-8-10(9)7-12;1-2/h3-5,7H,6,8H2,1-2H3,(H,13,14);1-2H3.
What are the key properties of 8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane?
8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane has a molecular weight of 235.40 g/mol, XLogP of 3.78, 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;ethane is sourced from PubChem (CID 143390473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).