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

C13H19N3S — CID 55175156

IUPAC2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
SMILESCC(C)CCCNc1nc2ccc(N)cc2s1
InChIInChI=1S/C13H19N3S/c1-9(2)4-3-7-15-13-16-11-6-5-10(14)8-12(11)17-13/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyYWAPVPDOLCIFAK-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.73
Rot. Bonds5

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

2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 55175156) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
PubChem CID55175156
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
SMILESCC(C)CCCNc1nc2ccc(N)cc2s1
InChIInChI=1S/C13H19N3S/c1-9(2)4-3-7-15-13-16-11-6-5-10(14)8-12(11)17-13/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyYWAPVPDOLCIFAK-UHFFFAOYSA-N
XLogP3.73
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
CID 63983124
2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine
CID 82940537
6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 107817006
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115817
N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191676
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
4-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]phenol
CID 63231374
2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 63231503
3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
CID 83116702
2-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 106035818

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine (CID 55175156) is 2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine is CC(C)CCCNc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is YWAPVPDOLCIFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-9(2)4-3-7-15-13-16-11-6-5-10(14)8-12(11)17-13/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,16).
What are the key properties of 2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine?
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 249.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 55175156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).