3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide

C13H11F3N4S — CID 62684775

IUPAC3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N4S/c14-13(15,16)9-3-1-2-8(6-9)7-20-12-10(11(17)21)18-4-5-19-12/h1-6H,7H2,(H2,17,21)(H,19,20)
InChIKeyAZMQPEKWIHIEPI-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.74
Rot. Bonds4

About 3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide

3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide (PubChem CID 62684775) has the molecular formula C13H11F3N4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide
PubChem CID62684775
Molecular FormulaC13H11F3N4S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC Name3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N4S/c14-13(15,16)9-3-1-2-8(6-9)7-20-12-10(11(17)21)18-4-5-19-12/h1-6H,7H2,(H2,17,21)(H,19,20)
InChIKeyAZMQPEKWIHIEPI-UHFFFAOYSA-N
XLogP2.74
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide
CID 62683624
3-[(4-bromophenyl)methylamino]pyrazine-2-carbothioamide
CID 62685633
4-[[3-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
CID 66762390
6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine
CID 62663421
3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide
CID 63037725
5-bromo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 63871875
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 61225671
6-ethyl-5-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 103867430
6-chloro-5-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 63729574
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 142682778

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide (CID 62684775) is 3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide is NC(=S)c1nccnc1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide?
The InChIKey is AZMQPEKWIHIEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4S/c14-13(15,16)9-3-1-2-8(6-9)7-20-12-10(11(17)21)18-4-5-19-12/h1-6H,7H2,(H2,17,21)(H,19,20).
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide?
3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide has a molecular weight of 312.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 62684775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).