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

C12H12N4O2S3 — CID 127031052

IUPAC2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1ccc(NC(=S)Nc2nnc(SCC(=O)O)s2)cc1
InChIInChI=1S/C12H12N4O2S3/c1-7-2-4-8(5-3-7)13-10(19)14-11-15-16-12(21-11)20-6-9(17)18/h2-5H,6H2,1H3,(H,17,18)(H2,13,14,15,19)
InChIKeyVPQXYFGQNWUWSW-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.83
Rot. Bonds5

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

2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 127031052) has the molecular formula C12H12N4O2S3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID127031052
Molecular FormulaC12H12N4O2S3
Molecular Weight340.46 g/mol
Exact Mass340.01
IUPAC Name2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1ccc(NC(=S)Nc2nnc(SCC(=O)O)s2)cc1
InChIInChI=1S/C12H12N4O2S3/c1-7-2-4-8(5-3-7)13-10(19)14-11-15-16-12(21-11)20-6-9(17)18/h2-5H,6H2,1H3,(H,17,18)(H2,13,14,15,19)
InChIKeyVPQXYFGQNWUWSW-UHFFFAOYSA-N
XLogP2.83
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.83
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
5-ethylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2468617
N-(5-((2-oxo-2-(p-tolylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 3251288
3-[[5-(4-Methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
CID 3279719
2-({5-[(Cyclohexylcarbamoyl)amino]-1,3,4-thiadiazol-2-YL}sulfanyl)-N-(4-methylphenyl)acetamide
CID 7385287
1-(5-Propylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-p-tolyl-urea
CID 1907238
N-cyclopropyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2105295
2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-N-(4-methylphenyl)acetamide
CID 685006
2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(3-methylphenyl)acetamide
CID 711117
5-(benzylsulfanyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 1238844
N-(2-methylphenyl)-5-propylsulfanyl-1,3,4-thiadiazol-2-amine
CID 2114326
3-[[5-(4-Propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
CID 4081288

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 127031052) is 2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is Cc1ccc(NC(=S)Nc2nnc(SCC(=O)O)s2)cc1.
What is the InChIKey of 2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is VPQXYFGQNWUWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S3/c1-7-2-4-8(5-3-7)13-10(19)14-11-15-16-12(21-11)20-6-9(17)18/h2-5H,6H2,1H3,(H,17,18)(H2,13,14,15,19).
What are the key properties of 2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 340.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 127031052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).