3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione

C12H20N2S — CID 142036994

IUPAC3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione
SMILESC/C=C\N1CCC2CCCCC2NC1=S
InChIInChI=1S/C12H20N2S/c1-2-8-14-9-7-10-5-3-4-6-11(10)13-12(14)15/h2,8,10-11H,3-7,9H2,1H3,(H,13,15)/b8-2-
InChIKeyDEWCLPDWAYEODE-WAPJZHGLSA-N
MW224.37 g/mol
LogP2.66
Rot. Bonds1

About 3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione

3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione (PubChem CID 142036994) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione.

Molecular Properties

Compound Name3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione
PubChem CID142036994
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione
SMILESC/C=C\N1CCC2CCCCC2NC1=S
InChIInChI=1S/C12H20N2S/c1-2-8-14-9-7-10-5-3-4-6-11(10)13-12(14)15/h2,8,10-11H,3-7,9H2,1H3,(H,13,15)/b8-2-
InChIKeyDEWCLPDWAYEODE-WAPJZHGLSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.66
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

1-(2-Methylcyclohexyl)-3-prop-2-enylthiourea
CID 19652591
3-(2-ethylcyclohexyl)-1H-imidazole-2-thione
CID 61470362
3-(1-cyclohexylethyl)-1H-imidazole-2-thione
CID 62405248
3-(1-cyclohexylpropyl)-1H-imidazole-2-thione
CID 62405249
3-(2-ethylcyclohexyl)-4-methyl-1H-imidazole-2-thione
CID 81335063
5-methyl-3-(2-methylcyclohexyl)-1H-imidazole-2-thione
CID 81335372
3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione
CID 81335506
3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione
CID 81335623
3-(2-ethylcyclohexyl)-5-methyl-1H-imidazole-2-thione
CID 81336317
5-methyl-3-(2-propan-2-ylcyclohexyl)-1H-imidazole-2-thione
CID 81919802

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione?
The IUPAC name of 3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione (CID 142036994) is 3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione.
What is the SMILES notation for 3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione?
The canonical SMILES for 3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione is C/C=C\N1CCC2CCCCC2NC1=S.
What is the InChIKey of 3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione?
The InChIKey is DEWCLPDWAYEODE-WAPJZHGLSA-N. The full InChI is InChI=1S/C12H20N2S/c1-2-8-14-9-7-10-5-3-4-6-11(10)13-12(14)15/h2,8,10-11H,3-7,9H2,1H3,(H,13,15)/b8-2-.
What are the key properties of 3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione?
3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione has a molecular weight of 224.37 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione is sourced from PubChem (CID 142036994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).