2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine

C15H21N3S — CID 107411223

IUPAC2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCC3CCC(C)C3)c(N)cc2s1
InChIInChI=1S/C15H21N3S/c1-9-3-4-11(5-9)8-17-13-7-14-15(6-12(13)16)19-10(2)18-14/h6-7,9,11,17H,3-5,8,16H2,1-2H3
InChIKeyCRIAWUCZLJMONY-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.04
Rot. Bonds3

About 2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine

2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine (PubChem CID 107411223) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine
PubChem CID107411223
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCC3CCC(C)C3)c(N)cc2s1
InChIInChI=1S/C15H21N3S/c1-9-3-4-11(5-9)8-17-13-7-14-15(6-12(13)16)19-10(2)18-14/h6-7,9,11,17H,3-5,8,16H2,1-2H3
InChIKeyCRIAWUCZLJMONY-UHFFFAOYSA-N
XLogP4.04
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine (CID 107411223) is 2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(NCC3CCC(C)C3)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine?
The InChIKey is CRIAWUCZLJMONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-9-3-4-11(5-9)8-17-13-7-14-15(6-12(13)16)19-10(2)18-14/h6-7,9,11,17H,3-5,8,16H2,1-2H3.
What are the key properties of 2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine has a molecular weight of 275.42 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 107411223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).