3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide

C14H12F3N3S — CID 62971749

IUPAC3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H12F3N3S/c1-20(11-4-2-3-9(7-11)13(18)21)12-6-5-10(8-19-12)14(15,16)17/h2-8H,1H3,(H2,18,21)
InChIKeyUVZBTRFCQZEHAD-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.50
Rot. Bonds3

About 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide

3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide (PubChem CID 62971749) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide
PubChem CID62971749
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H12F3N3S/c1-20(11-4-2-3-9(7-11)13(18)21)12-6-5-10(8-19-12)14(15,16)17/h2-8H,1H3,(H2,18,21)
InChIKeyUVZBTRFCQZEHAD-UHFFFAOYSA-N
XLogP3.50
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide?
The IUPAC name of 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide (CID 62971749) is 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide?
The canonical SMILES for 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide is CN(c1cccc(C(N)=S)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide?
The InChIKey is UVZBTRFCQZEHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c1-20(11-4-2-3-9(7-11)13(18)21)12-6-5-10(8-19-12)14(15,16)17/h2-8H,1H3,(H2,18,21).
What are the key properties of 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide?
3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide has a molecular weight of 311.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide is sourced from PubChem (CID 62971749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).