7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione

C14H12ClN3S — CID 3002113

IUPAC7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione
SMILESS=C1CN(c2ccccc2)Cc2nc(Cl)ccc2N1
InChIInChI=1S/C14H12ClN3S/c15-13-7-6-11-12(16-13)8-18(9-14(19)17-11)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,19)
InChIKeySXKTTYYLIZTXQJ-UHFFFAOYSA-N
MW289.79 g/mol
LogP3.49
Rot. Bonds1

About 7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione

7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione (PubChem CID 3002113) has the molecular formula C14H12ClN3S and a molecular weight of 289.79 g/mol. Its IUPAC name is 7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione.

Molecular Properties

Compound Name7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione
PubChem CID3002113
Molecular FormulaC14H12ClN3S
Molecular Weight289.79 g/mol
Exact Mass289.04
IUPAC Name7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione
SMILESS=C1CN(c2ccccc2)Cc2nc(Cl)ccc2N1
InChIInChI=1S/C14H12ClN3S/c15-13-7-6-11-12(16-13)8-18(9-14(19)17-11)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,19)
InChIKeySXKTTYYLIZTXQJ-UHFFFAOYSA-N
XLogP3.49
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepin-2-one
CID 389481
N-(3,5-dichlorophenyl)pyridine-2-carbothioamide
CID 14510223
N-(3-chloro-4-fluorophenyl)pyridine-2-carbothioamide
CID 14510232
7-chloro-N-methyl-4-phenyl-3,5-dihydropyrido[3,2-e][1,4]diazepin-2-amine
CID 135457989
N-(4-chlorophenyl)pyridine-2-carbothioamide
CID 5355997
N-(4-chlorophenyl)-2-(2-pyridyl)thioacetamide
CID 49777605
6-Chloropyridine-2-carbothioamide
CID 82668447
6-chloro-3-N-phenyl-4-N-propan-2-yl-2-(trifluoromethyl)pyridine-3,4-diamine
CID 175056743
N-(3-chloro-4-fluorophenyl)-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
CID 24045839
3-(2-Chloro-4-fluoroanilino)pyridine-2-carbothioamide
CID 81596052
3-(3-Chloro-4-fluoroanilino)pyridine-2-carbothioamide
CID 81596337
3-(4-Chloro-3-fluoroanilino)pyridine-2-carbothioamide
CID 81596447

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione?
The IUPAC name of 7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione (CID 3002113) is 7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione.
What is the SMILES notation for 7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione?
The canonical SMILES for 7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione is S=C1CN(c2ccccc2)Cc2nc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione?
The InChIKey is SXKTTYYLIZTXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3S/c15-13-7-6-11-12(16-13)8-18(9-14(19)17-11)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,19).
What are the key properties of 7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione?
7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione has a molecular weight of 289.79 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione is sourced from PubChem (CID 3002113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).