(1,3-benzothiazol-2-ylamino)carbamodithioic acid

C8H7N3S3 — CID 134108840

IUPAC(1,3-benzothiazol-2-ylamino)carbamodithioic acid
SMILESS=C(S)NNc1nc2ccccc2s1
InChIInChI=1S/C8H7N3S3/c12-8(13)11-10-7-9-5-3-1-2-4-6(5)14-7/h1-4H,(H,9,10)(H2,11,12,13)
InChIKeyIYCROLCLEBFFFV-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.43
Rot. Bonds2

About (1,3-benzothiazol-2-ylamino)carbamodithioic acid

(1,3-benzothiazol-2-ylamino)carbamodithioic acid (PubChem CID 134108840) has the molecular formula C8H7N3S3 and a molecular weight of 241.37 g/mol. Its IUPAC name is (1,3-benzothiazol-2-ylamino)carbamodithioic acid.

Molecular Properties

Compound Name(1,3-benzothiazol-2-ylamino)carbamodithioic acid
PubChem CID134108840
Molecular FormulaC8H7N3S3
Molecular Weight241.37 g/mol
Exact Mass240.98
IUPAC Name(1,3-benzothiazol-2-ylamino)carbamodithioic acid
SMILESS=C(S)NNc1nc2ccccc2s1
InChIInChI=1S/C8H7N3S3/c12-8(13)11-10-7-9-5-3-1-2-4-6(5)14-7/h1-4H,(H,9,10)(H2,11,12,13)
InChIKeyIYCROLCLEBFFFV-UHFFFAOYSA-N
XLogP2.43
TPSA36.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3-benzothiazol-2-ylamino)thiourea
CID 14712207
sodium N-(1,3-benzothiazol-2-yl)carbamodithioate
CID 23699803
N'-(1,3-benzothiazol-2-yl)-3,4-difluorobenzohydrazide
CID 167897163
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N'-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetohydrazide
CID 920195
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide
CID 22216226
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carbohydrazide
CID 7105678
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea
CID 3088017
2-(1,3-benzothiazol-2-ylsulfamoyl)acetic acid
CID 28774217
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551

Frequently Asked Questions

What is the IUPAC name of (1,3-benzothiazol-2-ylamino)carbamodithioic acid?
The IUPAC name of (1,3-benzothiazol-2-ylamino)carbamodithioic acid (CID 134108840) is (1,3-benzothiazol-2-ylamino)carbamodithioic acid.
What is the SMILES notation for (1,3-benzothiazol-2-ylamino)carbamodithioic acid?
The canonical SMILES for (1,3-benzothiazol-2-ylamino)carbamodithioic acid is S=C(S)NNc1nc2ccccc2s1.
What is the InChIKey of (1,3-benzothiazol-2-ylamino)carbamodithioic acid?
The InChIKey is IYCROLCLEBFFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S3/c12-8(13)11-10-7-9-5-3-1-2-4-6(5)14-7/h1-4H,(H,9,10)(H2,11,12,13).
What are the key properties of (1,3-benzothiazol-2-ylamino)carbamodithioic acid?
(1,3-benzothiazol-2-ylamino)carbamodithioic acid has a molecular weight of 241.37 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-benzothiazol-2-ylamino)carbamodithioic acid is sourced from PubChem (CID 134108840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).