1H-1,3-diazepin-2-ylmethanethiol

C6H8N2S — CID 87506331

IUPAC1H-1,3-diazepin-2-ylmethanethiol
SMILESSCC1=NC=CC=CN1
InChIInChI=1S/C6H8N2S/c9-5-6-7-3-1-2-4-8-6/h1-4,9H,5H2,(H,7,8)
InChIKeyVFSVFSICTBFBIQ-UHFFFAOYSA-N
MW140.21 g/mol
LogP0.95
Rot. Bonds1

About 1H-1,3-diazepin-2-ylmethanethiol

1H-1,3-diazepin-2-ylmethanethiol (PubChem CID 87506331) has the molecular formula C6H8N2S and a molecular weight of 140.21 g/mol. Its IUPAC name is 1H-1,3-diazepin-2-ylmethanethiol.

Molecular Properties

Compound Name1H-1,3-diazepin-2-ylmethanethiol
PubChem CID87506331
Molecular FormulaC6H8N2S
Molecular Weight140.21 g/mol
Exact Mass140.04
IUPAC Name1H-1,3-diazepin-2-ylmethanethiol
SMILESSCC1=NC=CC=CN1
InChIInChI=1S/C6H8N2S/c9-5-6-7-3-1-2-4-8-6/h1-4,9H,5H2,(H,7,8)
InChIKeyVFSVFSICTBFBIQ-UHFFFAOYSA-N
XLogP0.95
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-1,3-diazepin-2-ylmethanethiol?
The IUPAC name of 1H-1,3-diazepin-2-ylmethanethiol (CID 87506331) is 1H-1,3-diazepin-2-ylmethanethiol.
What is the SMILES notation for 1H-1,3-diazepin-2-ylmethanethiol?
The canonical SMILES for 1H-1,3-diazepin-2-ylmethanethiol is SCC1=NC=CC=CN1.
What is the InChIKey of 1H-1,3-diazepin-2-ylmethanethiol?
The InChIKey is VFSVFSICTBFBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S/c9-5-6-7-3-1-2-4-8-6/h1-4,9H,5H2,(H,7,8).
What are the key properties of 1H-1,3-diazepin-2-ylmethanethiol?
1H-1,3-diazepin-2-ylmethanethiol has a molecular weight of 140.21 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,3-diazepin-2-ylmethanethiol is sourced from PubChem (CID 87506331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).