N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine

C14H12N4OS — CID 152760161

IUPACN-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine
SMILESO=NCN=C1CN=C(c2ccccc2)c2sccc2N1
InChIInChI=1S/C14H12N4OS/c19-17-9-16-12-8-15-13(10-4-2-1-3-5-10)14-11(18-12)6-7-20-14/h1-7H,8-9H2,(H,16,18)
InChIKeyWAQXEXNGCAPWBE-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.13
Rot. Bonds3

About N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine

N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine (PubChem CID 152760161) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine.

Molecular Properties

Compound NameN-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine
PubChem CID152760161
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC NameN-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine
SMILESO=NCN=C1CN=C(c2ccccc2)c2sccc2N1
InChIInChI=1S/C14H12N4OS/c19-17-9-16-12-8-15-13(10-4-2-1-3-5-10)14-11(18-12)6-7-20-14/h1-7H,8-9H2,(H,16,18)
InChIKeyWAQXEXNGCAPWBE-UHFFFAOYSA-N
XLogP3.13
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine?
The IUPAC name of N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine (CID 152760161) is N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine.
What is the SMILES notation for N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine?
The canonical SMILES for N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine is O=NCN=C1CN=C(c2ccccc2)c2sccc2N1.
What is the InChIKey of N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine?
The InChIKey is WAQXEXNGCAPWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c19-17-9-16-12-8-15-13(10-4-2-1-3-5-10)14-11(18-12)6-7-20-14/h1-7H,8-9H2,(H,16,18).
What are the key properties of N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine?
N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine has a molecular weight of 284.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine is sourced from PubChem (CID 152760161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).