2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide

C10H7F3N2S2 — CID 610251

IUPAC2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide
SMILESCn1/c(=N/C(=S)C(F)(F)F)sc2ccccc21
InChIInChI=1S/C10H7F3N2S2/c1-15-6-4-2-3-5-7(6)17-9(15)14-8(16)10(11,12)13/h2-5H,1H3/b14-9-
InChIKeyDNXDBVMMMDKCRM-ZROIWOOFSA-N
MW276.31 g/mol
LogP3.03
Rot. Bonds

About 2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide

2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide (PubChem CID 610251) has the molecular formula C10H7F3N2S2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide
PubChem CID610251
Molecular FormulaC10H7F3N2S2
Molecular Weight276.31 g/mol
Exact Mass276.00
IUPAC Name2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide
SMILESCn1/c(=N/C(=S)C(F)(F)F)sc2ccccc21
InChIInChI=1S/C10H7F3N2S2/c1-15-6-4-2-3-5-7(6)17-9(15)14-8(16)10(11,12)13/h2-5H,1H3/b14-9-
InChIKeyDNXDBVMMMDKCRM-ZROIWOOFSA-N
XLogP3.03
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide (CID 610251) is 2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide is Cn1/c(=N/C(=S)C(F)(F)F)sc2ccccc21.
What is the InChIKey of 2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide?
The InChIKey is DNXDBVMMMDKCRM-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H7F3N2S2/c1-15-6-4-2-3-5-7(6)17-9(15)14-8(16)10(11,12)13/h2-5H,1H3/b14-9-.
What are the key properties of 2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide?
2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide has a molecular weight of 276.31 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(3-methyl-1,3-benzothiazol-2-ylidene)ethanethioamide is sourced from PubChem (CID 610251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).