2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine

C13H18N2S3 — CID 103087444

IUPAC2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
SMILESCSCCCCNc1ccc2nc(SC)sc2c1
InChIInChI=1S/C13H18N2S3/c1-16-8-4-3-7-14-10-5-6-11-12(9-10)18-13(15-11)17-2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyBQMHXDDQOQPGCY-UHFFFAOYSA-N
MW298.50 g/mol
LogP4.57
Rot. Bonds7

About 2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine

2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine (PubChem CID 103087444) has the molecular formula C13H18N2S3 and a molecular weight of 298.50 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
PubChem CID103087444
Molecular FormulaC13H18N2S3
Molecular Weight298.50 g/mol
Exact Mass298.06
IUPAC Name2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
SMILESCSCCCCNc1ccc2nc(SC)sc2c1
InChIInChI=1S/C13H18N2S3/c1-16-8-4-3-7-14-10-5-6-11-12(9-10)18-13(15-11)17-2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyBQMHXDDQOQPGCY-UHFFFAOYSA-N
XLogP4.57
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
CID 43228519
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-[(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
N-[(5-ethylfuran-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 63426862
N-(4-methylsulfanylbutyl)quinolin-6-amine
CID 103087988
N-(3-methylbutan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682794
3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide
CID 65264454
N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43230170

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine (CID 103087444) is 2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine is CSCCCCNc1ccc2nc(SC)sc2c1.
What is the InChIKey of 2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine?
The InChIKey is BQMHXDDQOQPGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S3/c1-16-8-4-3-7-14-10-5-6-11-12(9-10)18-13(15-11)17-2/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine?
2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine has a molecular weight of 298.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 103087444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).