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

C11H8ClFN4O2S3 — CID 127031430

IUPAC2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C11H8ClFN4O2S3/c12-6-3-5(1-2-7(6)13)14-9(20)15-10-16-17-11(22-10)21-4-8(18)19/h1-3H,4H2,(H,18,19)(H2,14,15,16,20)
InChIKeyQBNNCUJAIKVBFD-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.32
Rot. Bonds5

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

2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 127031430) has the molecular formula C11H8ClFN4O2S3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID127031430
Molecular FormulaC11H8ClFN4O2S3
Molecular Weight378.86 g/mol
Exact Mass377.95
IUPAC Name2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C11H8ClFN4O2S3/c12-6-3-5(1-2-7(6)13)14-9(20)15-10-16-17-11(22-10)21-4-8(18)19/h1-3H,4H2,(H,18,19)(H2,14,15,16,20)
InChIKeyQBNNCUJAIKVBFD-UHFFFAOYSA-N
XLogP3.32
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

1-(4-Chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587485
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 839075
N-(5-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)propionamide
CID 2197726
Butanethioic acid, S-(5-((((4-chlorophenyl)amino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)ester
CID 3033725
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-[(2,4-Difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031053
2-[[5-[(3-Chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031054
2-[[5-[(4-Chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031367
2-[[5-[(3,4-Difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031429
2-[[5-[(4-Fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127032239
1-(4-Chlorophenyl)-3-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)urea
CID 5008251

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 127031430) is 2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NC(=S)Nc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is QBNNCUJAIKVBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4O2S3/c12-6-3-5(1-2-7(6)13)14-9(20)15-10-16-17-11(22-10)21-4-8(18)19/h1-3H,4H2,(H,18,19)(H2,14,15,16,20).
What are the key properties of 2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 378.86 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 127031430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).