4-propan-2-ylthiadiazol-3-ium-3-amine

C5H10N3S+ — CID 147962000

IUPAC4-propan-2-ylthiadiazol-3-ium-3-amine
SMILESCC(C)c1csn[n+]1N
InChIInChI=1S/C5H10N3S/c1-4(2)5-3-9-7-8(5)6/h3-4H,1-2H3,(H2,6,7)/q+1
InChIKeyQRZGOJMUQHKJMK-UHFFFAOYSA-N
MW144.22 g/mol
LogP0.27
Rot. Bonds1

About 4-propan-2-ylthiadiazol-3-ium-3-amine

4-propan-2-ylthiadiazol-3-ium-3-amine (PubChem CID 147962000) has the molecular formula C5H10N3S+ and a molecular weight of 144.22 g/mol. Its IUPAC name is 4-propan-2-ylthiadiazol-3-ium-3-amine.

Molecular Properties

Compound Name4-propan-2-ylthiadiazol-3-ium-3-amine
PubChem CID147962000
Molecular FormulaC5H10N3S+
Molecular Weight144.22 g/mol
Exact Mass144.06
IUPAC Name4-propan-2-ylthiadiazol-3-ium-3-amine
SMILESCC(C)c1csn[n+]1N
InChIInChI=1S/C5H10N3S/c1-4(2)5-3-9-7-8(5)6/h3-4H,1-2H3,(H2,6,7)/q+1
InChIKeyQRZGOJMUQHKJMK-UHFFFAOYSA-N
XLogP0.27
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-t-Butyl-1,2,3-thiadiazole
CID 2748877
4-Isopropyl-[1,2,3]thiadiazole
CID 12522270
Ethyl thiadiazole
CID 13427198
Isobutylthiadiazole
CID 118148363
4-Thioacetyl-1,2,3-thiadiazole
CID 129743940
2-(Thiadiazol-4-yl)ethanethial
CID 54156344
1-(Thiadiazol-4-yl)ethanethiol
CID 57115605
4-Butan-2-ylthiadiazole
CID 89062266
4-(1-Methylsulfanylethyl)thiadiazole
CID 141307552
4-Tert-butyl-5-deuteriothiadiazole
CID 156666595
1,2-Dichloroethane;4-propan-2-ylthiadiazole
CID 160851276
4-Tert-butylthiadiazole;ethane
CID 161969104

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylthiadiazol-3-ium-3-amine?
The IUPAC name of 4-propan-2-ylthiadiazol-3-ium-3-amine (CID 147962000) is 4-propan-2-ylthiadiazol-3-ium-3-amine.
What is the SMILES notation for 4-propan-2-ylthiadiazol-3-ium-3-amine?
The canonical SMILES for 4-propan-2-ylthiadiazol-3-ium-3-amine is CC(C)c1csn[n+]1N.
What is the InChIKey of 4-propan-2-ylthiadiazol-3-ium-3-amine?
The InChIKey is QRZGOJMUQHKJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N3S/c1-4(2)5-3-9-7-8(5)6/h3-4H,1-2H3,(H2,6,7)/q+1.
What are the key properties of 4-propan-2-ylthiadiazol-3-ium-3-amine?
4-propan-2-ylthiadiazol-3-ium-3-amine has a molecular weight of 144.22 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylthiadiazol-3-ium-3-amine is sourced from PubChem (CID 147962000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).