5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione

C5H6F3N3S2 — CID 127006747

IUPAC5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(Nc1n[nH]c(=S)s1)C(F)(F)F
InChIInChI=1S/C5H6F3N3S2/c1-2(5(6,7)8)9-3-10-11-4(12)13-3/h2H,1H3,(H,9,10)(H,11,12)
InChIKeyYUNMQPGFJOOTHL-UHFFFAOYSA-N
MW229.25 g/mol
LogP2.56
Rot. Bonds2

About 5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione

5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 127006747) has the molecular formula C5H6F3N3S2 and a molecular weight of 229.25 g/mol. Its IUPAC name is 5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID127006747
Molecular FormulaC5H6F3N3S2
Molecular Weight229.25 g/mol
Exact Mass229.00
IUPAC Name5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(Nc1n[nH]c(=S)s1)C(F)(F)F
InChIInChI=1S/C5H6F3N3S2/c1-2(5(6,7)8)9-3-10-11-4(12)13-3/h2H,1H3,(H,9,10)(H,11,12)
InChIKeyYUNMQPGFJOOTHL-UHFFFAOYSA-N
XLogP2.56
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione (CID 127006747) is 5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione is CC(Nc1n[nH]c(=S)s1)C(F)(F)F.
What is the InChIKey of 5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YUNMQPGFJOOTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3S2/c1-2(5(6,7)8)9-3-10-11-4(12)13-3/h2H,1H3,(H,9,10)(H,11,12).
What are the key properties of 5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione?
5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 229.25 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 127006747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).