5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione

C18H17ClN2S — CID 19865757

IUPAC5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCc1cc(C)c2c(c1)NC(=S)C(C)N=C2c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2S/c1-10-7-11(2)16-15(8-10)21-18(22)12(3)20-17(16)13-5-4-6-14(19)9-13/h4-9,12H,1-3H3,(H,21,22)
InChIKeyCBLIVTQUQTXCMU-UHFFFAOYSA-N
MW328.87 g/mol
LogP4.94
Rot. Bonds1

About 5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione

5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 19865757) has the molecular formula C18H17ClN2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID19865757
Molecular FormulaC18H17ClN2S
Molecular Weight328.87 g/mol
Exact Mass328.08
IUPAC Name5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCc1cc(C)c2c(c1)NC(=S)C(C)N=C2c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2S/c1-10-7-11(2)16-15(8-10)21-18(22)12(3)20-17(16)13-5-4-6-14(19)9-13/h4-9,12H,1-3H3,(H,21,22)
InChIKeyCBLIVTQUQTXCMU-UHFFFAOYSA-N
XLogP4.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 21497504
[4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone
CID 50743933
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone
CID 50743845
(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414044
3-(3-chloro-5-methylphenyl)-4-(3-chlorophenyl)-1,2-oxazol-5-amine
CID 81316062
7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414026
8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 71131573
8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene
CID 143199565
4-(3-chlorophenyl)-6-[(3-chlorophenyl)methyl]-2-methylpyrimidine
CID 139199162
3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide
CID 91476999
3-(3-chlorophenyl)-5-methyl-1H-pyrazol-4-amine
CID 46167948
7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
CID 19889046

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 19865757) is 5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione is Cc1cc(C)c2c(c1)NC(=S)C(C)N=C2c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is CBLIVTQUQTXCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2S/c1-10-7-11(2)16-15(8-10)21-18(22)12(3)20-17(16)13-5-4-6-14(19)9-13/h4-9,12H,1-3H3,(H,21,22).
What are the key properties of 5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 328.87 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 19865757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).