2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide

C13H11F3N4S — CID 107547347

IUPAC2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4S/c14-13(15,16)9-4-2-1-3-8(9)7-19-12-18-6-5-10(20-12)11(17)21/h1-6H,7H2,(H2,17,21)(H,18,19,20)
InChIKeyMGSYJWJLWFCGFL-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.74
Rot. Bonds4

About 2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide

2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide (PubChem CID 107547347) has the molecular formula C13H11F3N4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide
PubChem CID107547347
Molecular FormulaC13H11F3N4S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4S/c14-13(15,16)9-4-2-1-3-8(9)7-19-12-18-6-5-10(20-12)11(17)21/h1-6H,7H2,(H2,17,21)(H,18,19,20)
InChIKeyMGSYJWJLWFCGFL-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

2-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 116795864
2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide
CID 62881671
4-ethoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 115974989
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 62880800
6-[[2-(trifluoromethyl)phenyl]methylamino]pyridazine-3-carboxamide
CID 79109187
N-[[2-(trifluoromethyl)phenyl]methyl]-2H-tetrazol-5-amine
CID 4726734
3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66274945
2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
CID 114125566
2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546230
2-N,2-N-dimethyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 64830673
2-(furan-2-ylmethylamino)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109303361
5-[(4-carbamothioylpyrimidin-2-yl)amino]pentanamide
CID 114162241

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide (CID 107547347) is 2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide is NC(=S)c1ccnc(NCc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide?
The InChIKey is MGSYJWJLWFCGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4S/c14-13(15,16)9-4-2-1-3-8(9)7-19-12-18-6-5-10(20-12)11(17)21/h1-6H,7H2,(H2,17,21)(H,18,19,20).
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide?
2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-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 2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).