5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol

C7H8N4S — CID 142608910

IUPAC5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol
SMILESCC1(S)C=NC=c2[nH]cnc2=N1
InChIInChI=1S/C7H8N4S/c1-7(12)3-8-2-5-6(11-7)10-4-9-5/h2-4,12H,1H3,(H,9,10,11)
InChIKeyLYOIWLTYWYUNKX-UHFFFAOYSA-N
MW180.24 g/mol
LogP-0.50
Rot. Bonds

About 5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol

5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol (PubChem CID 142608910) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is 5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol.

Molecular Properties

Compound Name5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol
PubChem CID142608910
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol
SMILESCC1(S)C=NC=c2[nH]cnc2=N1
InChIInChI=1S/C7H8N4S/c1-7(12)3-8-2-5-6(11-7)10-4-9-5/h2-4,12H,1H3,(H,9,10,11)
InChIKeyLYOIWLTYWYUNKX-UHFFFAOYSA-N
XLogP-0.50
TPSA53.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-Dihydroimidazo[4,5-e][1,4]diazepine
CID 91462181
5-methyl-1H-imidazo[4,5-e][1,4]diazepin-5-amine
CID 142608902

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol?
The IUPAC name of 5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol (CID 142608910) is 5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol.
What is the SMILES notation for 5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol?
The canonical SMILES for 5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol is CC1(S)C=NC=c2[nH]cnc2=N1.
What is the InChIKey of 5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol?
The InChIKey is LYOIWLTYWYUNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S/c1-7(12)3-8-2-5-6(11-7)10-4-9-5/h2-4,12H,1H3,(H,9,10,11).
What are the key properties of 5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol?
5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol has a molecular weight of 180.24 g/mol, XLogP of -0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-imidazo[4,5-e][1,4]diazepine-5-thiol is sourced from PubChem (CID 142608910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).