N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine

C12H16N2S2 — CID 84634721

IUPACN-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine
SMILESCSc1ccc2nc(CNC(C)C)sc2c1
InChIInChI=1S/C12H16N2S2/c1-8(2)13-7-12-14-10-5-4-9(15-3)6-11(10)16-12/h4-6,8,13H,7H2,1-3H3
InChIKeyGWOZUXYSKDAKNT-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.52
Rot. Bonds4

About N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine

N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine (PubChem CID 84634721) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine
PubChem CID84634721
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC NameN-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine
SMILESCSc1ccc2nc(CNC(C)C)sc2c1
InChIInChI=1S/C12H16N2S2/c1-8(2)13-7-12-14-10-5-4-9(15-3)6-11(10)16-12/h4-6,8,13H,7H2,1-3H3
InChIKeyGWOZUXYSKDAKNT-UHFFFAOYSA-N
XLogP3.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 79528112
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 60837389
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
7-methylsulfanylphenothiazin-3-one
CID 86104223
N-(3,5-dichlorophenyl)-6-methylsulfanyl-1,3-benzothiazol-2-amine
CID 43969068
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43080820
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
2-(2,4-dimethylphenyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 7615157
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154

Frequently Asked Questions

What is the IUPAC name of N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine (CID 84634721) is N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine is CSc1ccc2nc(CNC(C)C)sc2c1.
What is the InChIKey of N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The InChIKey is GWOZUXYSKDAKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-8(2)13-7-12-14-10-5-4-9(15-3)6-11(10)16-12/h4-6,8,13H,7H2,1-3H3.
What are the key properties of N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine has a molecular weight of 252.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 84634721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).