2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine

C16H24N2S2 — CID 63426863

IUPAC2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine
SMILESCCCCCCC(C)Nc1ccc2nc(SC)sc2c1
InChIInChI=1S/C16H24N2S2/c1-4-5-6-7-8-12(2)17-13-9-10-14-15(11-13)20-16(18-14)19-3/h9-12,17H,4-8H2,1-3H3
InChIKeyMNHBLMZQNAPNQR-UHFFFAOYSA-N
MW308.52 g/mol
LogP5.79
Rot. Bonds8

About 2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine

2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine (PubChem CID 63426863) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is 2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine
PubChem CID63426863
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC Name2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine
SMILESCCCCCCC(C)Nc1ccc2nc(SC)sc2c1
InChIInChI=1S/C16H24N2S2/c1-4-5-6-7-8-12(2)17-13-9-10-14-15(11-13)20-16(18-14)19-3/h9-12,17H,4-8H2,1-3H3
InChIKeyMNHBLMZQNAPNQR-UHFFFAOYSA-N
XLogP5.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.52
LogP ≤ 55.79
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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Launch Full Analysis

Related Compounds

N-(1-methoxypropan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 62535066
2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
CID 43228519
N-(3-methylbutan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682794
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)hexanamide
CID 60853488
2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine
CID 43682798
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
5-amino-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pentanamide
CID 104683865
N-heptan-2-ylquinoxalin-6-amine
CID 54863501
3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol
CID 43682811
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 55233662
2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
CID 103087444

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine?
The IUPAC name of 2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine (CID 63426863) is 2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine is CCCCCCC(C)Nc1ccc2nc(SC)sc2c1.
What is the InChIKey of 2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine?
The InChIKey is MNHBLMZQNAPNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-4-5-6-7-8-12(2)17-13-9-10-14-15(11-13)20-16(18-14)19-3/h9-12,17H,4-8H2,1-3H3.
What are the key properties of 2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine?
2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine has a molecular weight of 308.52 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 63426863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).