2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine

C15H23N3S — CID 55186171

IUPAC2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine
SMILESCC(C)(C)CC(C)(C)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C15H23N3S/c1-14(2,3)9-15(4,5)18-13-17-11-7-6-10(16)8-12(11)19-13/h6-8H,9,16H2,1-5H3,(H,17,18)
InChIKeyZHDGKPCJVAPCJH-UHFFFAOYSA-N
MW277.44 g/mol
LogP4.51
Rot. Bonds3

About 2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine

2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine (PubChem CID 55186171) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine
PubChem CID55186171
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine
SMILESCC(C)(C)CC(C)(C)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C15H23N3S/c1-14(2,3)9-15(4,5)18-13-17-11-7-6-10(16)8-12(11)19-13/h6-8H,9,16H2,1-5H3,(H,17,18)
InChIKeyZHDGKPCJVAPCJH-UHFFFAOYSA-N
XLogP4.51
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
CID 114142761
2-N-(2-phenylpropan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 173095043
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
CID 63983124
2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine
CID 114940589
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea
CID 28785701
5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol
CID 106141110
2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 114118784
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 114515038
N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
CID 29295136

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine (CID 55186171) is 2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine is CC(C)(C)CC(C)(C)Nc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is ZHDGKPCJVAPCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-14(2,3)9-15(4,5)18-13-17-11-7-6-10(16)8-12(11)19-13/h6-8H,9,16H2,1-5H3,(H,17,18).
What are the key properties of 2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine?
2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 277.44 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 55186171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).