2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile

C13H9F3N4S — CID 82070684

IUPAC2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cc2cccc(C(F)(F)F)c2)[nH]c(N)nc1=S
InChIInChI=1S/C13H9F3N4S/c14-13(15,16)8-3-1-2-7(4-8)5-10-9(6-17)11(21)20-12(18)19-10/h1-4H,5H2,(H3,18,19,20,21)
InChIKeyRVHOKLKMZREQLM-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.20
Rot. Bonds2

About 2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile

2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 82070684) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile
PubChem CID82070684
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cc2cccc(C(F)(F)F)c2)[nH]c(N)nc1=S
InChIInChI=1S/C13H9F3N4S/c14-13(15,16)8-3-1-2-7(4-8)5-10-9(6-17)11(21)20-12(18)19-10/h1-4H,5H2,(H3,18,19,20,21)
InChIKeyRVHOKLKMZREQLM-UHFFFAOYSA-N
XLogP3.20
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.20
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 2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile (CID 82070684) is 2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile is N#Cc1c(Cc2cccc(C(F)(F)F)c2)[nH]c(N)nc1=S.
What is the InChIKey of 2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is RVHOKLKMZREQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c14-13(15,16)8-3-1-2-7(4-8)5-10-9(6-17)11(21)20-12(18)19-10/h1-4H,5H2,(H3,18,19,20,21).
What are the key properties of 2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile?
2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 310.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 82070684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).