2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C12H9F3N4O2S3 — CID 127031428

IUPAC2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H9F3N4O2S3/c13-12(14,15)6-2-1-3-7(4-6)16-9(22)17-10-18-19-11(24-10)23-5-8(20)21/h1-4H,5H2,(H,20,21)(H2,16,17,18,22)
InChIKeyLUNMJIBTIDLVBX-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.54
Rot. Bonds5

About 2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 127031428) has the molecular formula C12H9F3N4O2S3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID127031428
Molecular FormulaC12H9F3N4O2S3
Molecular Weight394.43 g/mol
Exact Mass393.98
IUPAC Name2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H9F3N4O2S3/c13-12(14,15)6-2-1-3-7(4-6)16-9(22)17-10-18-19-11(24-10)23-5-8(20)21/h1-4H,5H2,(H,20,21)(H2,16,17,18,22)
InChIKeyLUNMJIBTIDLVBX-UHFFFAOYSA-N
XLogP3.54
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 708016
1-{5-[(4-Fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-3-(2-fluorophenyl)urea
CID 1335316
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 1844699
Butanethioic acid, S-(5-((((4-methylphenyl)amino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester
CID 3070837
N-(2,4-Difluorophenyl)-2-[(5-{[(4-methylphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-YL)sulfanyl]acetamide
CID 16032662
2-((5-(3-(tert-butyl)ureido)-1,3,4-thiadiazol-2-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 18578450
2-[[5-(Phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127030744
2-[[5-[(3-Fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127030746
2-[[5-[(4-Methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031052
2-[[5-[(2,4-Difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031053
2-[[5-[(3,4-Difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031429

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 127031428) is 2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NC(=S)Nc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is LUNMJIBTIDLVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2S3/c13-12(14,15)6-2-1-3-7(4-6)16-9(22)17-10-18-19-11(24-10)23-5-8(20)21/h1-4H,5H2,(H,20,21)(H2,16,17,18,22).
What are the key properties of 2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 394.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 127031428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).