N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride

C16H19ClN6OS2 — CID 45264315

IUPACN-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(C)(C)c1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1.Cl
InChIInChI=1S/C16H18N6OS2.ClH/c1-16(2,3)8-4-5-9-11(6-8)25-15(19-9)21-12(23)10-7-24-14(20-10)22-13(17)18;/h4-7H,1-3H3,(H,19,21,23)(H4,17,18,20,22);1H
InChIKeyOCHBNQXEEOHZLK-UHFFFAOYSA-N
MW410.96 g/mol
LogP3.63
Rot. Bonds3

About N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride

N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 45264315) has the molecular formula C16H19ClN6OS2 and a molecular weight of 410.96 g/mol. Its IUPAC name is N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID45264315
Molecular FormulaC16H19ClN6OS2
Molecular Weight410.96 g/mol
Exact Mass410.08
IUPAC NameN-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(C)(C)c1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1.Cl
InChIInChI=1S/C16H18N6OS2.ClH/c1-16(2,3)8-4-5-9-11(6-8)25-15(19-9)21-12(23)10-7-24-14(20-10)22-13(17)18;/h4-7H,1-3H3,(H,19,21,23)(H4,17,18,20,22);1H
InChIKeyOCHBNQXEEOHZLK-UHFFFAOYSA-N
XLogP3.63
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.96
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050494
2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45260459
2-(diaminomethylideneamino)-N-(5-ethoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050501
2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45260462
N-(6-tert-butyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 53268944
2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050506
2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050531
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
CID 15050541
6-tert-butyl-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 58672198
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 53268856
4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 4303636

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride (CID 45264315) is N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride is CC(C)(C)c1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1.Cl.
What is the InChIKey of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is OCHBNQXEEOHZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS2.ClH/c1-16(2,3)8-4-5-9-11(6-8)25-15(19-9)21-12(23)10-7-24-14(20-10)22-13(17)18;/h4-7H,1-3H3,(H,19,21,23)(H4,17,18,20,22);1H.
What are the key properties of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride?
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 410.96 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45264315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).