N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C9H12F3N5O2S2 — CID 47086587

IUPACN-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCNC(=O)NC(=O)CSc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C9H12F3N5O2S2/c1-2-13-6(19)15-5(18)3-20-8-17-16-7(21-8)14-4-9(10,11)12/h2-4H2,1H3,(H,14,16)(H2,13,15,18,19)
InChIKeyHQJGSIRZGQHYQY-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.45
Rot. Bonds6

About N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 47086587) has the molecular formula C9H12F3N5O2S2 and a molecular weight of 343.36 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID47086587
Molecular FormulaC9H12F3N5O2S2
Molecular Weight343.36 g/mol
Exact Mass343.04
IUPAC NameN-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCNC(=O)NC(=O)CSc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C9H12F3N5O2S2/c1-2-13-6(19)15-5(18)3-20-8-17-16-7(21-8)14-4-9(10,11)12/h2-4H2,1H3,(H,14,16)(H2,13,15,18,19)
InChIKeyHQJGSIRZGQHYQY-UHFFFAOYSA-N
XLogP1.45
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 47086587) is N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCNC(=O)NC(=O)CSc1nnc(NCC(F)(F)F)s1.
What is the InChIKey of N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is HQJGSIRZGQHYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2S2/c1-2-13-6(19)15-5(18)3-20-8-17-16-7(21-8)14-4-9(10,11)12/h2-4H2,1H3,(H,14,16)(H2,13,15,18,19).
What are the key properties of N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 343.36 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 47086587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).