methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate

C14H19F3N2O2S — CID 162583163

IUPACmethyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate
SMILESCS/C(=N\Cc1cc(C)oc1C(F)(F)F)NC(=O)CC(C)C
InChIInChI=1S/C14H19F3N2O2S/c1-8(2)5-11(20)19-13(22-4)18-7-10-6-9(3)21-12(10)14(15,16)17/h6,8H,5,7H2,1-4H3,(H,18,19,20)
InChIKeyDHAJTTFXRDEYSE-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.99
Rot. Bonds4

About methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate

methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate (PubChem CID 162583163) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate
PubChem CID162583163
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Namemethyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate
SMILESCS/C(=N\Cc1cc(C)oc1C(F)(F)F)NC(=O)CC(C)C
InChIInChI=1S/C14H19F3N2O2S/c1-8(2)5-11(20)19-13(22-4)18-7-10-6-9(3)21-12(10)14(15,16)17/h6,8H,5,7H2,1-4H3,(H,18,19,20)
InChIKeyDHAJTTFXRDEYSE-UHFFFAOYSA-N
XLogP3.99
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate?
The IUPAC name of methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate (CID 162583163) is methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate.
What is the SMILES notation for methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate?
The canonical SMILES for methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate is CS/C(=N\Cc1cc(C)oc1C(F)(F)F)NC(=O)CC(C)C.
What is the InChIKey of methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate?
The InChIKey is DHAJTTFXRDEYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-8(2)5-11(20)19-13(22-4)18-7-10-6-9(3)21-12(10)14(15,16)17/h6,8H,5,7H2,1-4H3,(H,18,19,20).
What are the key properties of methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate?
methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate has a molecular weight of 336.38 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methylbutanoyl)-N'-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]carbamimidothioate is sourced from PubChem (CID 162583163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).