3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide

C10H10F3N3S — CID 114159717

IUPAC3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NC1(C(F)(F)F)CC1
InChIInChI=1S/C10H10F3N3S/c11-10(12,13)9(2-3-9)16-7-5-15-4-1-6(7)8(14)17/h1,4-5,16H,2-3H2,(H2,14,17)
InChIKeyFZTRSLIWFKSOSI-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.22
Rot. Bonds3

About 3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide

3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide (PubChem CID 114159717) has the molecular formula C10H10F3N3S and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide
PubChem CID114159717
Molecular FormulaC10H10F3N3S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NC1(C(F)(F)F)CC1
InChIInChI=1S/C10H10F3N3S/c11-10(12,13)9(2-3-9)16-7-5-15-4-1-6(7)8(14)17/h1,4-5,16H,2-3H2,(H2,14,17)
InChIKeyFZTRSLIWFKSOSI-UHFFFAOYSA-N
XLogP2.22
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.22
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 3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide?
The IUPAC name of 3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide (CID 114159717) is 3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide is NC(=S)c1ccncc1NC1(C(F)(F)F)CC1.
What is the InChIKey of 3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide?
The InChIKey is FZTRSLIWFKSOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3S/c11-10(12,13)9(2-3-9)16-7-5-15-4-1-6(7)8(14)17/h1,4-5,16H,2-3H2,(H2,14,17).
What are the key properties of 3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide?
3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide has a molecular weight of 261.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide is sourced from PubChem (CID 114159717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).