4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C12H13F3N2S — CID 62410133

IUPAC4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC1CC1Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2S/c1-6-4-10(6)17-7-2-3-8(11(16)18)9(5-7)12(13,14)15/h2-3,5-6,10,17H,4H2,1H3,(H2,16,18)
InChIKeyLUFWOEZLOZITFN-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.16
Rot. Bonds3

About 4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 62410133) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID62410133
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC1CC1Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2S/c1-6-4-10(6)17-7-2-3-8(11(16)18)9(5-7)12(13,14)15/h2-3,5-6,10,17H,4H2,1H3,(H2,16,18)
InChIKeyLUFWOEZLOZITFN-UHFFFAOYSA-N
XLogP3.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 62410133) is 4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is CC1CC1Nc1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is LUFWOEZLOZITFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c1-6-4-10(6)17-7-2-3-8(11(16)18)9(5-7)12(13,14)15/h2-3,5-6,10,17H,4H2,1H3,(H2,16,18).
What are the key properties of 4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 274.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 62410133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).