7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione

C15H19ClN2S — CID 3002128

IUPAC7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione
SMILESCC(C)=CCN1Cc2cc(Cl)ccc2NC(=S)C1C
InChIInChI=1S/C15H19ClN2S/c1-10(2)6-7-18-9-12-8-13(16)4-5-14(12)17-15(19)11(18)3/h4-6,8,11H,7,9H2,1-3H3,(H,17,19)
InChIKeyZSVXGVDUYBQMFK-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.25
Rot. Bonds2

About 7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione

7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione (PubChem CID 3002128) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione
PubChem CID3002128
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione
SMILESCC(C)=CCN1Cc2cc(Cl)ccc2NC(=S)C1C
InChIInChI=1S/C15H19ClN2S/c1-10(2)6-7-18-9-12-8-13(16)4-5-14(12)17-15(19)11(18)3/h4-6,8,11H,7,9H2,1-3H3,(H,17,19)
InChIKeyZSVXGVDUYBQMFK-UHFFFAOYSA-N
XLogP4.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione (CID 3002128) is 7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione is CC(C)=CCN1Cc2cc(Cl)ccc2NC(=S)C1C.
What is the InChIKey of 7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione?
The InChIKey is ZSVXGVDUYBQMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-10(2)6-7-18-9-12-8-13(16)4-5-14(12)17-15(19)11(18)3/h4-6,8,11H,7,9H2,1-3H3,(H,17,19).
What are the key properties of 7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione?
7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione has a molecular weight of 294.85 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 3002128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).