N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide

C9H13F3N4OS — CID 80615569

IUPACN-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)N(C)CC(F)(F)F)s1
InChIInChI=1S/C9H13F3N4OS/c1-3-4-13-8-15-14-6(18-8)7(17)16(2)5-9(10,11)12/h3-5H2,1-2H3,(H,13,15)
InChIKeyOJDQLAQOHBOZCL-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.99
Rot. Bonds5

About N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide

N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80615569) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80615569
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC NameN-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)N(C)CC(F)(F)F)s1
InChIInChI=1S/C9H13F3N4OS/c1-3-4-13-8-15-14-6(18-8)7(17)16(2)5-9(10,11)12/h3-5H2,1-2H3,(H,13,15)
InChIKeyOJDQLAQOHBOZCL-UHFFFAOYSA-N
XLogP1.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide (CID 80615569) is N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide is CCCNc1nnc(C(=O)N(C)CC(F)(F)F)s1.
What is the InChIKey of N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OJDQLAQOHBOZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c1-3-4-13-8-15-14-6(18-8)7(17)16(2)5-9(10,11)12/h3-5H2,1-2H3,(H,13,15).
What are the key properties of N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 282.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80615569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).