sodium N-(1,3-benzothiazol-2-yl)carbamodithioate

C8H5N2NaS3 — CID 23699803

IUPACsodium N-(1,3-benzothiazol-2-yl)carbamodithioate
SMILESS=C([S-])Nc1nc2ccccc2s1.[Na+]
InChIInChI=1S/C8H6N2S3.Na/c11-8(12)10-7-9-5-3-1-2-4-6(5)13-7;/h1-4H,(H2,9,10,11,12);/q;+1/p-1
InChIKeyZHANNHVVNADESS-UHFFFAOYSA-M
MW248.33 g/mol
LogP-0.46
Rot. Bonds1

About sodium N-(1,3-benzothiazol-2-yl)carbamodithioate

sodium N-(1,3-benzothiazol-2-yl)carbamodithioate (PubChem CID 23699803) has the molecular formula C8H5N2NaS3 and a molecular weight of 248.33 g/mol. Its IUPAC name is sodium N-(1,3-benzothiazol-2-yl)carbamodithioate.

Molecular Properties

Compound Namesodium N-(1,3-benzothiazol-2-yl)carbamodithioate
PubChem CID23699803
Molecular FormulaC8H5N2NaS3
Molecular Weight248.33 g/mol
Exact Mass247.95
IUPAC Namesodium N-(1,3-benzothiazol-2-yl)carbamodithioate
SMILESS=C([S-])Nc1nc2ccccc2s1.[Na+]
InChIInChI=1S/C8H6N2S3.Na/c11-8(12)10-7-9-5-3-1-2-4-6(5)13-7;/h1-4H,(H2,9,10,11,12);/q;+1/p-1
InChIKeyZHANNHVVNADESS-UHFFFAOYSA-M
XLogP-0.46
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide
CID 22216226
N-(1,3-benzothiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 103429378
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
(1,3-benzothiazol-2-ylamino)carbamodithioic acid
CID 134108840
(1,3-benzothiazol-2-ylamino)thiourea
CID 14712207
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide
CID 17099689
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea
CID 44653892
1-(1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491805

Frequently Asked Questions

What is the IUPAC name of sodium N-(1,3-benzothiazol-2-yl)carbamodithioate?
The IUPAC name of sodium N-(1,3-benzothiazol-2-yl)carbamodithioate (CID 23699803) is sodium N-(1,3-benzothiazol-2-yl)carbamodithioate.
What is the SMILES notation for sodium N-(1,3-benzothiazol-2-yl)carbamodithioate?
The canonical SMILES for sodium N-(1,3-benzothiazol-2-yl)carbamodithioate is S=C([S-])Nc1nc2ccccc2s1.[Na+].
What is the InChIKey of sodium N-(1,3-benzothiazol-2-yl)carbamodithioate?
The InChIKey is ZHANNHVVNADESS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6N2S3.Na/c11-8(12)10-7-9-5-3-1-2-4-6(5)13-7;/h1-4H,(H2,9,10,11,12);/q;+1/p-1.
What are the key properties of sodium N-(1,3-benzothiazol-2-yl)carbamodithioate?
sodium N-(1,3-benzothiazol-2-yl)carbamodithioate has a molecular weight of 248.33 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(1,3-benzothiazol-2-yl)carbamodithioate is sourced from PubChem (CID 23699803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).