6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine

C16H25N3S — CID 102913455

IUPAC6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine
SMILESCC(C)C(CNCc1ccc2nc(N)sc2c1)C(C)C
InChIInChI=1S/C16H25N3S/c1-10(2)13(11(3)4)9-18-8-12-5-6-14-15(7-12)20-16(17)19-14/h5-7,10-11,13,18H,8-9H2,1-4H3,(H2,17,19)
InChIKeyIPSDDLMINRTGNT-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.90
Rot. Bonds6

About 6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine

6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine (PubChem CID 102913455) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine
PubChem CID102913455
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine
SMILESCC(C)C(CNCc1ccc2nc(N)sc2c1)C(C)C
InChIInChI=1S/C16H25N3S/c1-10(2)13(11(3)4)9-18-8-12-5-6-14-15(7-12)20-16(17)19-14/h5-7,10-11,13,18H,8-9H2,1-4H3,(H2,17,19)
InChIKeyIPSDDLMINRTGNT-UHFFFAOYSA-N
XLogP3.90
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine (CID 102913455) is 6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine is CC(C)C(CNCc1ccc2nc(N)sc2c1)C(C)C.
What is the InChIKey of 6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is IPSDDLMINRTGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-10(2)13(11(3)4)9-18-8-12-5-6-14-15(7-12)20-16(17)19-14/h5-7,10-11,13,18H,8-9H2,1-4H3,(H2,17,19).
What are the key properties of 6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine?
6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 291.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 102913455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).