2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide

C9H9N5OS — CID 15290270

IUPAC2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C9H9N5OS/c10-8(11)14-7(15)4-1-2-5-6(3-4)16-9(12)13-5/h1-3H,(H2,12,13)(H4,10,11,14,15)
InChIKeyLHJLOLDWEBACJF-UHFFFAOYSA-N
MW235.27 g/mol
LogP0.29
Rot. Bonds1

About 2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide

2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide (PubChem CID 15290270) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide
PubChem CID15290270
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC Name2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C9H9N5OS/c10-8(11)14-7(15)4-1-2-5-6(3-4)16-9(12)13-5/h1-3H,(H2,12,13)(H4,10,11,14,15)
InChIKeyLHJLOLDWEBACJF-UHFFFAOYSA-N
XLogP0.29
TPSA120.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-carbamoyl-1,3-benzothiazole-6-carboxamide
CID 79195134
2-amino-N'-hydrazinyl-1,3-benzothiazole-6-carboximidamide
CID 170733892
(NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine
CID 86767320
(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220608
2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
2-amino-N-(5-amino-5-oxopentyl)-1,3-benzothiazole-6-carboxamide
CID 106236061
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
2-amino-N-pyrimidin-2-yl-1,3-benzothiazole-6-carboxamide
CID 60719150
2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 106276484
2-amino-N-pyrazin-2-yl-1,3-benzothiazole-6-carboxamide
CID 65349486
2-amino-N-(4-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 60636089
2-amino-N,N-bis(2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 60655171

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide (CID 15290270) is 2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide is NC(N)=NC(=O)c1ccc2nc(N)sc2c1.
What is the InChIKey of 2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide?
The InChIKey is LHJLOLDWEBACJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS/c10-8(11)14-7(15)4-1-2-5-6(3-4)16-9(12)13-5/h1-3H,(H2,12,13)(H4,10,11,14,15).
What are the key properties of 2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide?
2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide has a molecular weight of 235.27 g/mol, XLogP of 0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 15290270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).