2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine

C13H18N2S2 — CID 43228519

IUPAC2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
SMILESCCCCCNc1ccc2nc(SC)sc2c1
InChIInChI=1S/C13H18N2S2/c1-3-4-5-8-14-10-6-7-11-12(9-10)17-13(15-11)16-2/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyHIUILRHQVYZXCQ-UHFFFAOYSA-N
MW266.44 g/mol
LogP4.62
Rot. Bonds6

About 2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine

2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine (PubChem CID 43228519) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is 2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
PubChem CID43228519
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
SMILESCCCCCNc1ccc2nc(SC)sc2c1
InChIInChI=1S/C13H18N2S2/c1-3-4-5-8-14-10-6-7-11-12(9-10)17-13(15-11)16-2/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyHIUILRHQVYZXCQ-UHFFFAOYSA-N
XLogP4.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
CID 103087444
2-methyl-N-octyl-1,3-benzothiazol-6-amine
CID 43682586
2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine
CID 63426863
tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate
CID 103821709
N-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682750
N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 55233662
N-[(5-ethylfuran-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 63426862
N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 60788689
N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682780
2-fluoro-4-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 107685421
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)hexanamide
CID 60853488
N-(3-methylbutan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682794

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine?
The IUPAC name of 2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine (CID 43228519) is 2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine is CCCCCNc1ccc2nc(SC)sc2c1.
What is the InChIKey of 2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine?
The InChIKey is HIUILRHQVYZXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-3-4-5-8-14-10-6-7-11-12(9-10)17-13(15-11)16-2/h6-7,9,14H,3-5,8H2,1-2H3.
What are the key properties of 2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine?
2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine has a molecular weight of 266.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 43228519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).