1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane

C12H20N2S — CID 123713461

IUPAC1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane
SMILESCC1C=CC(N2CCCN(S)CC2)=CC1
InChIInChI=1S/C12H20N2S/c1-11-3-5-12(6-4-11)13-7-2-8-14(15)10-9-13/h3,5-6,11,15H,2,4,7-10H2,1H3
InChIKeyKRXCDWUZZLZIFV-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.32
Rot. Bonds1

About 1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane

1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane (PubChem CID 123713461) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane
PubChem CID123713461
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane
SMILESCC1C=CC(N2CCCN(S)CC2)=CC1
InChIInChI=1S/C12H20N2S/c1-11-3-5-12(6-4-11)13-7-2-8-14(15)10-9-13/h3,5-6,11,15H,2,4,7-10H2,1H3
InChIKeyKRXCDWUZZLZIFV-UHFFFAOYSA-N
XLogP2.32
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexa-1,3-dien-1-yl-4-methyl-1,4-diazepane
CID 129125449
N,N-dimethyl-14-propan-2-yl-7,11-diazatricyclo[9.4.0.02,7]pentadeca-3,5,12,14-tetraen-4-amine
CID 132251899
N'-tert-butyl-N,N'-dimethyl-N-(3-methylcyclohexa-1,5-dien-1-yl)ethane-1,2-diamine
CID 135299488
1-Cyclohexa-1,3-dien-1-yl-4-propan-2-yl-1,4-diazepane
CID 141126783
1,4-dimethyl-3,5,5a,9a-tetrahydro-2H-1,4-benzodiazepine
CID 141782102
1-Butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane
CID 145305867
1-methyl-4-[(E)-6-methylhept-3-en-3-yl]-1,4-diazepane
CID 164062199
1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine
CID 175496649
1-Cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane
CID 175756673

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane?
The IUPAC name of 1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane (CID 123713461) is 1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane.
What is the SMILES notation for 1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane?
The canonical SMILES for 1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane is CC1C=CC(N2CCCN(S)CC2)=CC1.
What is the InChIKey of 1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane?
The InChIKey is KRXCDWUZZLZIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-11-3-5-12(6-4-11)13-7-2-8-14(15)10-9-13/h3,5-6,11,15H,2,4,7-10H2,1H3.
What are the key properties of 1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane?
1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane has a molecular weight of 224.37 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane is sourced from PubChem (CID 123713461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).