methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate

C11H14F3N3S — CID 175891773

IUPACmethyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate
SMILESCSC(N)=Nc1ncc(C(C)C)cc1C(F)(F)F
InChIInChI=1S/C11H14F3N3S/c1-6(2)7-4-8(11(12,13)14)9(16-5-7)17-10(15)18-3/h4-6H,1-3H3,(H2,15,16,17)
InChIKeyKVOVFOGMDXTJLH-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.53
Rot. Bonds2

About methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate

methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate (PubChem CID 175891773) has the molecular formula C11H14F3N3S and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate
PubChem CID175891773
Molecular FormulaC11H14F3N3S
Molecular Weight277.32 g/mol
Exact Mass277.09
IUPAC Namemethyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate
SMILESCSC(N)=Nc1ncc(C(C)C)cc1C(F)(F)F
InChIInChI=1S/C11H14F3N3S/c1-6(2)7-4-8(11(12,13)14)9(16-5-7)17-10(15)18-3/h4-6H,1-3H3,(H2,15,16,17)
InChIKeyKVOVFOGMDXTJLH-UHFFFAOYSA-N
XLogP3.53
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate?
The IUPAC name of methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate (CID 175891773) is methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate?
The canonical SMILES for methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate is CSC(N)=Nc1ncc(C(C)C)cc1C(F)(F)F.
What is the InChIKey of methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate?
The InChIKey is KVOVFOGMDXTJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3S/c1-6(2)7-4-8(11(12,13)14)9(16-5-7)17-10(15)18-3/h4-6H,1-3H3,(H2,15,16,17).
What are the key properties of methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate?
methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate has a molecular weight of 277.32 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate is sourced from PubChem (CID 175891773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).