5-pentyl-6H-thiatriazine

C7H13N3S — CID 70166024

IUPAC5-pentyl-6H-thiatriazine
SMILESCCCCCC1=NN=NSC1
InChIInChI=1S/C7H13N3S/c1-2-3-4-5-7-6-11-10-9-8-7/h2-6H2,1H3
InChIKeyFGBYLWKXYMPBEA-UHFFFAOYSA-N
MW171.27 g/mol
LogP3.04
Rot. Bonds4

About 5-pentyl-6H-thiatriazine

5-pentyl-6H-thiatriazine (PubChem CID 70166024) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 5-pentyl-6H-thiatriazine.

Molecular Properties

Compound Name5-pentyl-6H-thiatriazine
PubChem CID70166024
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name5-pentyl-6H-thiatriazine
SMILESCCCCCC1=NN=NSC1
InChIInChI=1S/C7H13N3S/c1-2-3-4-5-7-6-11-10-9-8-7/h2-6H2,1H3
InChIKeyFGBYLWKXYMPBEA-UHFFFAOYSA-N
XLogP3.04
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-octyl-4,5-dihydro-1,2-thiazole
CID 22238552
4-octadecyl-5H-1,3-thiazole-2-thione
CID 21324769
3-pentyl-1,2-thiazol-4-one
CID 70257179
2-ethyl-5-undecyl-3,4-dihydro-2H-pyrrole
CID 573986
2,4-dibutyl-2,5-dihydro-1,3-thiazole
CID 174871474
3-pentyl-4,5-dihydro-1,2-oxazol-5-ol
CID 67379032
1,2-diheptylcyclopropene
CID 557048
2-methyl-6-undecyl-2,3,4,5-tetrahydropyridine
CID 15706651
4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole
CID 141353675
4-ethyl-2-pentyl-5,6-dihydro-1,3-thiazin-4-ol
CID 143928651
1-butyl-2-hexylcyclopropene
CID 134897823
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-6H-thiatriazine?
The IUPAC name of 5-pentyl-6H-thiatriazine (CID 70166024) is 5-pentyl-6H-thiatriazine.
What is the SMILES notation for 5-pentyl-6H-thiatriazine?
The canonical SMILES for 5-pentyl-6H-thiatriazine is CCCCCC1=NN=NSC1.
What is the InChIKey of 5-pentyl-6H-thiatriazine?
The InChIKey is FGBYLWKXYMPBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-2-3-4-5-7-6-11-10-9-8-7/h2-6H2,1H3.
What are the key properties of 5-pentyl-6H-thiatriazine?
5-pentyl-6H-thiatriazine has a molecular weight of 171.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-6H-thiatriazine is sourced from PubChem (CID 70166024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).