[methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide

C9H9F3N4S — CID 59225758

IUPAC[methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide
SMILESCC(c1cnc(C(F)(F)F)nc1)/S(C)=N/C#N
InChIInChI=1S/C9H9F3N4S/c1-6(17(2)16-5-13)7-3-14-8(15-4-7)9(10,11)12/h3-4,6H,1-2H3
InChIKeyQYCLVNXNRGVOEA-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.47
Rot. Bonds2

About [methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide

[methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide (PubChem CID 59225758) has the molecular formula C9H9F3N4S and a molecular weight of 262.26 g/mol. Its IUPAC name is [methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide
PubChem CID59225758
Molecular FormulaC9H9F3N4S
Molecular Weight262.26 g/mol
Exact Mass262.05
IUPAC Name[methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide
SMILESCC(c1cnc(C(F)(F)F)nc1)/S(C)=N/C#N
InChIInChI=1S/C9H9F3N4S/c1-6(17(2)16-5-13)7-3-14-8(15-4-7)9(10,11)12/h3-4,6H,1-2H3
InChIKeyQYCLVNXNRGVOEA-UHFFFAOYSA-N
XLogP2.47
TPSA61.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide?
The IUPAC name of [methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide (CID 59225758) is [methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide.
What is the SMILES notation for [methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide?
The canonical SMILES for [methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide is CC(c1cnc(C(F)(F)F)nc1)/S(C)=N/C#N.
What is the InChIKey of [methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide?
The InChIKey is QYCLVNXNRGVOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4S/c1-6(17(2)16-5-13)7-3-14-8(15-4-7)9(10,11)12/h3-4,6H,1-2H3.
What are the key properties of [methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide?
[methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide has a molecular weight of 262.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ4-sulfanylidene]cyanamide is sourced from PubChem (CID 59225758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).