2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine

C13H17N3S2 — CID 106425908

IUPAC2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine
SMILESC=CCSCCNc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H17N3S2/c1-3-5-17-6-4-15-11-8-12-13(7-10(11)14)18-9(2)16-12/h3,7-8,15H,1,4-6,14H2,2H3
InChIKeyBVLDCUYHEXCWFF-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.52
Rot. Bonds6

About 2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine

2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 106425908) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine
PubChem CID106425908
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC Name2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine
SMILESC=CCSCCNc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H17N3S2/c1-3-5-17-6-4-15-11-8-12-13(7-10(11)14)18-9(2)16-12/h3,7-8,15H,1,4-6,14H2,2H3
InChIKeyBVLDCUYHEXCWFF-UHFFFAOYSA-N
XLogP3.52
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Benzothiazolemethanamine
CID 350414
2-(1,3-Benzothiazol-2-yl)ethan-1-amine
CID 4962595
2-Methyl-1,3-benzothiazol-6-amine
CID 762831
5-Benzothiazolamine, 2-methyl-
CID 36229
N,N,2-Trimethyl-1,3-benzothiazol-6-amine
CID 787095
2-(Methylsulfanyl)-1,3-benzothiazol-6-amine
CID 274151
2-Isopropyl-benzothiazol-6-ylamine
CID 3147256
6-Amino-2-ethyl-1,3-benzothiazole
CID 638565
6-Amino-2-n-pentylthiobenzothiazole
CID 189799
Benzo(d)thiazole-4,5-diamine
CID 43451390
1-(1,3-Benzothiazol-2-yl)ethan-1-amine
CID 11206111
N-((1H-benzothiazol-2-yl)methyl)hexan-1-amine
CID 28832884

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine (CID 106425908) is 2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine is C=CCSCCNc1cc2nc(C)sc2cc1N.
What is the InChIKey of 2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is BVLDCUYHEXCWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-3-5-17-6-4-15-11-8-12-13(7-10(11)14)18-9(2)16-12/h3,7-8,15H,1,4-6,14H2,2H3.
What are the key properties of 2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 279.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 106425908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).