5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile

C10H4F3N3S2 — CID 106776757

IUPAC5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2cc(=S)nc(C(F)(F)F)[nH]2)s1
InChIInChI=1S/C10H4F3N3S2/c11-10(12,13)9-15-6(3-8(17)16-9)7-2-1-5(4-14)18-7/h1-3H,(H,15,16,17)
InChIKeyBBBQMNAGRJAHCH-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.76
Rot. Bonds1

About 5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile

5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile (PubChem CID 106776757) has the molecular formula C10H4F3N3S2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile
PubChem CID106776757
Molecular FormulaC10H4F3N3S2
Molecular Weight287.29 g/mol
Exact Mass286.98
IUPAC Name5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2cc(=S)nc(C(F)(F)F)[nH]2)s1
InChIInChI=1S/C10H4F3N3S2/c11-10(12,13)9-15-6(3-8(17)16-9)7-2-1-5(4-14)18-7/h1-3H,(H,15,16,17)
InChIKeyBBBQMNAGRJAHCH-UHFFFAOYSA-N
XLogP3.76
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile
CID 106516124
5-(4-sulfanylidene-1H-pyridin-2-yl)thiophene-2-carbonitrile
CID 106516111
5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonitrile
CID 11242212
5-[5-(5-cyanothiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 11500375
5-(6-oxo-1H-pyrazin-2-yl)thiophene-2-carbonitrile
CID 106516140
6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776709
6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776967
5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonitrile
CID 11097092
6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776980
5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile
CID 70976513
2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787677
5-(5-cyanothiophen-3-yl)thiophene-2-carbonitrile
CID 171537965

Frequently Asked Questions

What is the IUPAC name of 5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile (CID 106776757) is 5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile is N#Cc1ccc(-c2cc(=S)nc(C(F)(F)F)[nH]2)s1.
What is the InChIKey of 5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile?
The InChIKey is BBBQMNAGRJAHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N3S2/c11-10(12,13)9-15-6(3-8(17)16-9)7-2-1-5(4-14)18-7/h1-3H,(H,15,16,17).
What are the key properties of 5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile?
5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile has a molecular weight of 287.29 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 106776757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).