N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide

C13H12F3N3O2S — CID 99603105

IUPACN-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
SMILESCN(CCC(F)(F)F)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C13H12F3N3O2S/c1-19(7-6-13(14,15)16)11(20)9-4-2-8(3-5-9)10-17-18-12(22)21-10/h2-5H,6-7H2,1H3,(H,18,22)
InChIKeyPWAYEZPDLUKLFK-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.42
Rot. Bonds4

About N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide

N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 99603105) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound NameN-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID99603105
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC NameN-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
SMILESCN(CCC(F)(F)F)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C13H12F3N3O2S/c1-19(7-6-13(14,15)16)11(20)9-4-2-8(3-5-9)10-17-18-12(22)21-10/h2-5H,6-7H2,1H3,(H,18,22)
InChIKeyPWAYEZPDLUKLFK-UHFFFAOYSA-N
XLogP3.42
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide (CID 99603105) is N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide is CN(CCC(F)(F)F)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is PWAYEZPDLUKLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-19(7-6-13(14,15)16)11(20)9-4-2-8(3-5-9)10-17-18-12(22)21-10/h2-5H,6-7H2,1H3,(H,18,22).
What are the key properties of N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 331.32 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 99603105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).