7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione

C12H15ClN2S — CID 3002130

IUPAC7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione
SMILESCC(C)C1NCc2cc(Cl)ccc2NC1=S
InChIInChI=1S/C12H15ClN2S/c1-7(2)11-12(16)15-10-4-3-9(13)5-8(10)6-14-11/h3-5,7,11,14H,6H2,1-2H3,(H,15,16)
InChIKeyDBERKLIXSOACGG-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.21
Rot. Bonds1

About 7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione

7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione (PubChem CID 3002130) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione
PubChem CID3002130
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione
SMILESCC(C)C1NCc2cc(Cl)ccc2NC1=S
InChIInChI=1S/C12H15ClN2S/c1-7(2)11-12(16)15-10-4-3-9(13)5-8(10)6-14-11/h3-5,7,11,14H,6H2,1-2H3,(H,15,16)
InChIKeyDBERKLIXSOACGG-UHFFFAOYSA-N
XLogP3.21
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione (CID 3002130) is 7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione is CC(C)C1NCc2cc(Cl)ccc2NC1=S.
What is the InChIKey of 7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione?
The InChIKey is DBERKLIXSOACGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-7(2)11-12(16)15-10-4-3-9(13)5-8(10)6-14-11/h3-5,7,11,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione?
7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione has a molecular weight of 254.79 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 3002130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).