4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide

C10H12F3N3S — CID 114130420

IUPAC4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide
SMILESCC(CC(F)(F)F)Nc1ccnc(C(N)=S)c1
InChIInChI=1S/C10H12F3N3S/c1-6(5-10(11,12)13)16-7-2-3-15-8(4-7)9(14)17/h2-4,6H,5H2,1H3,(H2,14,17)(H,15,16)
InChIKeyYXTRSCOPKJMCEI-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.47
Rot. Bonds4

About 4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide

4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide (PubChem CID 114130420) has the molecular formula C10H12F3N3S and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide
PubChem CID114130420
Molecular FormulaC10H12F3N3S
Molecular Weight263.29 g/mol
Exact Mass263.07
IUPAC Name4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide
SMILESCC(CC(F)(F)F)Nc1ccnc(C(N)=S)c1
InChIInChI=1S/C10H12F3N3S/c1-6(5-10(11,12)13)16-7-2-3-15-8(4-7)9(14)17/h2-4,6H,5H2,1H3,(H2,14,17)(H,15,16)
InChIKeyYXTRSCOPKJMCEI-UHFFFAOYSA-N
XLogP2.47
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide?
The IUPAC name of 4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide (CID 114130420) is 4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide?
The canonical SMILES for 4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide is CC(CC(F)(F)F)Nc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide?
The InChIKey is YXTRSCOPKJMCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3S/c1-6(5-10(11,12)13)16-7-2-3-15-8(4-7)9(14)17/h2-4,6H,5H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of 4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide?
4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide has a molecular weight of 263.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 114130420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).