2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide

C14H12F3N3O2S — CID 23386010

IUPAC2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide
SMILESCc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1C(N)=S
InChIInChI=1S/C14H12F3N3O2S/c1-7-5-8(3-4-9(7)12(18)23)20-11(21)6-10(14(15,16)17)19(2)13(20)22/h3-6H,1-2H3,(H2,18,23)
InChIKeyIGSMPLVLGKLVST-UHFFFAOYSA-N
MW343.33 g/mol
LogP1.50
Rot. Bonds2

About 2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide

2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide (PubChem CID 23386010) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide
PubChem CID23386010
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Name2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide
SMILESCc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1C(N)=S
InChIInChI=1S/C14H12F3N3O2S/c1-7-5-8(3-4-9(7)12(18)23)20-11(21)6-10(14(15,16)17)19(2)13(20)22/h3-6H,1-2H3,(H2,18,23)
InChIKeyIGSMPLVLGKLVST-UHFFFAOYSA-N
XLogP1.50
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide (CID 23386010) is 2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide is Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide?
The InChIKey is IGSMPLVLGKLVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-7-5-8(3-4-9(7)12(18)23)20-11(21)6-10(14(15,16)17)19(2)13(20)22/h3-6H,1-2H3,(H2,18,23).
What are the key properties of 2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide?
2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide has a molecular weight of 343.33 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 23386010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).