1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol

C7H12N2S2 — CID 139962055

IUPAC1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol
SMILESSC1CN(C2=NCCSC2)C1
InChIInChI=1S/C7H12N2S2/c10-6-3-9(4-6)7-5-11-2-1-8-7/h6,10H,1-5H2
InChIKeyHCUSTVKHMDYPOW-UHFFFAOYSA-N
MW188.32 g/mol
LogP0.75
Rot. Bonds

About 1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol

1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol (PubChem CID 139962055) has the molecular formula C7H12N2S2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol
PubChem CID139962055
Molecular FormulaC7H12N2S2
Molecular Weight188.32 g/mol
Exact Mass188.04
IUPAC Name1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol
SMILESSC1CN(C2=NCCSC2)C1
InChIInChI=1S/C7H12N2S2/c10-6-3-9(4-6)7-5-11-2-1-8-7/h6,10H,1-5H2
InChIKeyHCUSTVKHMDYPOW-UHFFFAOYSA-N
XLogP0.75
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(C,N-dimethylcarbonimidoyl)azetidine-3-thiol
CID 19069722

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol?
The IUPAC name of 1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol (CID 139962055) is 1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol.
What is the SMILES notation for 1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol?
The canonical SMILES for 1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol is SC1CN(C2=NCCSC2)C1.
What is the InChIKey of 1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol?
The InChIKey is HCUSTVKHMDYPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S2/c10-6-3-9(4-6)7-5-11-2-1-8-7/h6,10H,1-5H2.
What are the key properties of 1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol?
1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol has a molecular weight of 188.32 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-1,4-thiazin-5-yl)azetidine-3-thiol is sourced from PubChem (CID 139962055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).