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

C11H10N4O2S3 — CID 127030744

IUPAC2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2ccccc2)s1
InChIInChI=1S/C11H10N4O2S3/c16-8(17)6-19-11-15-14-10(20-11)13-9(18)12-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,17)(H2,12,13,14,18)
InChIKeyJXTXUEGMEHCULC-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.52
Rot. Bonds5

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

2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 127030744) has the molecular formula C11H10N4O2S3 and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID127030744
Molecular FormulaC11H10N4O2S3
Molecular Weight326.43 g/mol
Exact Mass326.00
IUPAC Name2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2ccccc2)s1
InChIInChI=1S/C11H10N4O2S3/c16-8(17)6-19-11-15-14-10(20-11)13-9(18)12-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,17)(H2,12,13,14,18)
InChIKeyJXTXUEGMEHCULC-UHFFFAOYSA-N
XLogP2.52
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.52
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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 698762
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
CID 155539332
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155545564
2-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 1547874
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one
CID 3631501
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
CID 4881920
N-phenyl-5-(propan-2-ylthio)-1,3,4-thiadiazol-2-amine
CID 2114383
1-(4-Fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 660229
1-Phenyl-3-(5-(propylthio)-1,3,4-thiadiazol-2-yl)urea
CID 660808
N-(5-((2-oxo-2-(phenylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 1470577
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2488470
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)thio]ethanol
CID 3242010

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 127030744) is 2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NC(=S)Nc2ccccc2)s1.
What is the InChIKey of 2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is JXTXUEGMEHCULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S3/c16-8(17)6-19-11-15-14-10(20-11)13-9(18)12-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,17)(H2,12,13,14,18).
What are the key properties of 2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 326.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 127030744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).