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

C11H8F2N4O2S3 — CID 127031429

IUPAC2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2ccc(F)c(F)c2)s1
InChIInChI=1S/C11H8F2N4O2S3/c12-6-2-1-5(3-7(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)
InChIKeyNHPBGYJBMORPGF-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.80
Rot. Bonds5

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

2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 127031429) has the molecular formula C11H8F2N4O2S3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID127031429
Molecular FormulaC11H8F2N4O2S3
Molecular Weight362.41 g/mol
Exact Mass361.98
IUPAC Name2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2ccc(F)c(F)c2)s1
InChIInChI=1S/C11H8F2N4O2S3/c12-6-2-1-5(3-7(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)
InChIKeyNHPBGYJBMORPGF-UHFFFAOYSA-N
XLogP2.80
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.80
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-(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
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
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2488470
N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501872
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)thio]ethanol
CID 3242010
N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385462
N-(3-Fluorophenyl)-2-({5-[(phenylcarbamoyl)amino]-1,3,4-thiadiazol-2-YL}sulfanyl)acetamide
CID 7385480
N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 8483105
2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-N-(3-fluorophenyl)acetamide
CID 754406
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 8632260

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 127031429) is 2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NC(=S)Nc2ccc(F)c(F)c2)s1.
What is the InChIKey of 2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is NHPBGYJBMORPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4O2S3/c12-6-2-1-5(3-7(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-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 362.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 127031429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).