3-methylsulfanyl-1H-1,3-diazepin-2-one

C6H8N2OS — CID 163410741

IUPAC3-methylsulfanyl-1H-1,3-diazepin-2-one
SMILESCSN1C=CC=CNC1=O
InChIInChI=1S/C6H8N2OS/c1-10-8-5-3-2-4-7-6(8)9/h2-5H,1H3,(H,7,9)
InChIKeyAAGUATLRIYVAOA-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.32
Rot. Bonds1

About 3-methylsulfanyl-1H-1,3-diazepin-2-one

3-methylsulfanyl-1H-1,3-diazepin-2-one (PubChem CID 163410741) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 3-methylsulfanyl-1H-1,3-diazepin-2-one.

Molecular Properties

Compound Name3-methylsulfanyl-1H-1,3-diazepin-2-one
PubChem CID163410741
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name3-methylsulfanyl-1H-1,3-diazepin-2-one
SMILESCSN1C=CC=CNC1=O
InChIInChI=1S/C6H8N2OS/c1-10-8-5-3-2-4-7-6(8)9/h2-5H,1H3,(H,7,9)
InChIKeyAAGUATLRIYVAOA-UHFFFAOYSA-N
XLogP1.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1H-1,3-diazepin-2-one?
The IUPAC name of 3-methylsulfanyl-1H-1,3-diazepin-2-one (CID 163410741) is 3-methylsulfanyl-1H-1,3-diazepin-2-one.
What is the SMILES notation for 3-methylsulfanyl-1H-1,3-diazepin-2-one?
The canonical SMILES for 3-methylsulfanyl-1H-1,3-diazepin-2-one is CSN1C=CC=CNC1=O.
What is the InChIKey of 3-methylsulfanyl-1H-1,3-diazepin-2-one?
The InChIKey is AAGUATLRIYVAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-10-8-5-3-2-4-7-6(8)9/h2-5H,1H3,(H,7,9).
What are the key properties of 3-methylsulfanyl-1H-1,3-diazepin-2-one?
3-methylsulfanyl-1H-1,3-diazepin-2-one has a molecular weight of 156.21 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1H-1,3-diazepin-2-one is sourced from PubChem (CID 163410741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).