6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine

C17H18N6S — CID 142338308

IUPAC6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine
SMILESCC(C)(N)C#Cc1cncc(NCc2ccc3nc(N)sc3c2)n1
InChIInChI=1S/C17H18N6S/c1-17(2,19)6-5-12-9-20-10-15(22-12)21-8-11-3-4-13-14(7-11)24-16(18)23-13/h3-4,7,9-10H,8,19H2,1-2H3,(H2,18,23)(H,21,22)
InChIKeyYLXIZZLVZBCBNF-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.37
Rot. Bonds3

About 6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine

6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine (PubChem CID 142338308) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is 6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine
PubChem CID142338308
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC Name6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine
SMILESCC(C)(N)C#Cc1cncc(NCc2ccc3nc(N)sc3c2)n1
InChIInChI=1S/C17H18N6S/c1-17(2,19)6-5-12-9-20-10-15(22-12)21-8-11-3-4-13-14(7-11)24-16(18)23-13/h3-4,7,9-10H,8,19H2,1-2H3,(H2,18,23)(H,21,22)
InChIKeyYLXIZZLVZBCBNF-UHFFFAOYSA-N
XLogP2.37
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

6-[[(6-chloropyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine;cyclohexanol
CID 142338312
6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine
CID 102913455
6-[[(5-ethylthiophen-2-yl)methylamino]methyl]-1,3-benzothiazol-2-amine
CID 106012038
trans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 134465659
6-(2-methylpropyl)-1,3-benzothiazol-2-amine
CID 20771989
6-[[(1-methylcyclohexyl)amino]methyl]-1,3-benzothiazol-2-amine
CID 65348853
6-[2-(ethylamino)ethyl]-1,3-benzothiazol-2-amine
CID 116999742
6-[(dipropylamino)methyl]-1,3-benzothiazol-2-amine
CID 65348790
6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine
CID 115325959
6-(2-ethylbutyl)-1,3-benzothiazol-2-amine
CID 118873963
4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid
CID 116999762

Frequently Asked Questions

What is the IUPAC name of 6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine (CID 142338308) is 6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine is CC(C)(N)C#Cc1cncc(NCc2ccc3nc(N)sc3c2)n1.
What is the InChIKey of 6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is YLXIZZLVZBCBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S/c1-17(2,19)6-5-12-9-20-10-15(22-12)21-8-11-3-4-13-14(7-11)24-16(18)23-13/h3-4,7,9-10H,8,19H2,1-2H3,(H2,18,23)(H,21,22).
What are the key properties of 6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine?
6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 338.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[6-(3-amino-3-methylbut-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 142338308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).