7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione

C17H16N2O2S — CID 22762335

IUPAC7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESCOc1cc2c(cc1OC)NC(=S)CC(c1ccccc1)=N2
InChIInChI=1S/C17H16N2O2S/c1-20-15-8-13-14(9-16(15)21-2)19-17(22)10-12(18-13)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyUEPRRLOBOXYJTN-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.97
Rot. Bonds3

About 7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione

7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione (PubChem CID 22762335) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione.

Molecular Properties

Compound Name7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
PubChem CID22762335
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESCOc1cc2c(cc1OC)NC(=S)CC(c1ccccc1)=N2
InChIInChI=1S/C17H16N2O2S/c1-20-15-8-13-14(9-16(15)21-2)19-17(22)10-12(18-13)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyUEPRRLOBOXYJTN-UHFFFAOYSA-N
XLogP3.97
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)vinyl]-2,2-dimethyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 5741720
N-(3,4-Dimethoxyphenyl)-2-{[4-(4-fluorophenyl)-3H-1,5-benzodiazepin-2-YL]sulfanyl}acetamide
CID 16029801
8-Methoxy-4-phenyl-2,3-dihydro-1h-1,5-benzodiazepin-2-one
CID 4280965
6,7-dimethoxy-3-phenyl-1H-quinoxalin-2-one
CID 10540846
7,8-Dimethoxy-2,4-dimethyl-1H-1,5-benzodiazepine
CID 407894
2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83001752
8-Methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
CID 3422836
4-(4-Methoxyphenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione
CID 12440680
N-(3,4-dimethoxyphenyl)benzenecarbothioamide
CID 10061849
2-Methyl-8-methoxy-2,4-diphenyl-2,3-dihydro-1h-1,5-benzodiazepine
CID 101399414
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea
CID 7612979
1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 7956229

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The IUPAC name of 7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione (CID 22762335) is 7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione.
What is the SMILES notation for 7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The canonical SMILES for 7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione is COc1cc2c(cc1OC)NC(=S)CC(c1ccccc1)=N2.
What is the InChIKey of 7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The InChIKey is UEPRRLOBOXYJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-20-15-8-13-14(9-16(15)21-2)19-17(22)10-12(18-13)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of 7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione has a molecular weight of 312.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione is sourced from PubChem (CID 22762335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).