azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine

C17H22N4OS — CID 142255276

IUPACazane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine
SMILESCc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C.N.NS
InChIInChI=1S/C17H16N2O.H3NS.H3N/c1-12-8-9-15-14(10-12)17(13-6-4-3-5-7-13)18-11-16(20)19(15)2;1-2;/h3-10H,11H2,1-2H3;2H,1H2;1H3
InChIKeyHFVSCMQDYIINMM-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.76
Rot. Bonds1

About azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine

azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine (PubChem CID 142255276) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine.

Molecular Properties

Compound Nameazane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine
PubChem CID142255276
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Nameazane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine
SMILESCc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C.N.NS
InChIInChI=1S/C17H16N2O.H3NS.H3N/c1-12-8-9-15-14(10-12)17(13-6-4-3-5-7-13)18-11-16(20)19(15)2;1-2;/h3-10H,11H2,1-2H3;2H,1H2;1H3
InChIKeyHFVSCMQDYIINMM-UHFFFAOYSA-N
XLogP2.76
TPSA93.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine with MolForge

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Launch Full Analysis

Related Compounds

7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one
CID 11474909
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one
CID 19991646
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 67401336
3-amino-1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 142254857
1-ethyl-8-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 619356
7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 16640294
1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58388830

Frequently Asked Questions

What is the IUPAC name of azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine?
The IUPAC name of azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine (CID 142255276) is azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine.
What is the SMILES notation for azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine?
The canonical SMILES for azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine is Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C.N.NS.
What is the InChIKey of azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine?
The InChIKey is HFVSCMQDYIINMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O.H3NS.H3N/c1-12-8-9-15-14(10-12)17(13-6-4-3-5-7-13)18-11-16(20)19(15)2;1-2;/h3-10H,11H2,1-2H3;2H,1H2;1H3.
What are the key properties of azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine?
azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine has a molecular weight of 330.46 g/mol, XLogP of 2.76, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine is sourced from PubChem (CID 142255276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).