[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid

C9H6ClN3S3 — CID 10827169

IUPAC[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid
SMILESS=C(S)Nc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C9H6ClN3S3/c10-6-4-2-1-3-5(6)7-12-13-8(16-7)11-9(14)15/h1-4H,(H2,11,13,14,15)
InChIKeySBVCSHMBXWABDT-UHFFFAOYSA-N
MW287.82 g/mol
LogP3.49
Rot. Bonds2

About [5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid

[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid (PubChem CID 10827169) has the molecular formula C9H6ClN3S3 and a molecular weight of 287.82 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid
PubChem CID10827169
Molecular FormulaC9H6ClN3S3
Molecular Weight287.82 g/mol
Exact Mass286.94
IUPAC Name[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid
SMILESS=C(S)Nc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C9H6ClN3S3/c10-6-4-2-1-3-5(6)7-12-13-8(16-7)11-9(14)15/h1-4H,(H2,11,13,14,15)
InChIKeySBVCSHMBXWABDT-UHFFFAOYSA-N
XLogP3.49
TPSA37.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19256598
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 19256591
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(methylsulfamoyl)acetamide
CID 131963165
(2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
CID 119745126
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 754569
3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 119745140
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 122134190
5,6-dichloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 60576166
(2S)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide
CID 7121076
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 176585431
5-(2-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 13169826
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 119301292

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid?
The IUPAC name of [5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid (CID 10827169) is [5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid.
What is the SMILES notation for [5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid?
The canonical SMILES for [5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid is S=C(S)Nc1nnc(-c2ccccc2Cl)s1.
What is the InChIKey of [5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid?
The InChIKey is SBVCSHMBXWABDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3S3/c10-6-4-2-1-3-5(6)7-12-13-8(16-7)11-9(14)15/h1-4H,(H2,11,13,14,15).
What are the key properties of [5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid?
[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid has a molecular weight of 287.82 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid is sourced from PubChem (CID 10827169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).