2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine

C12H17N3S — CID 120665841

IUPAC2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine
SMILESCc1cccc2nc(NCC(C)(C)N)sc12
InChIInChI=1S/C12H17N3S/c1-8-5-4-6-9-10(8)16-11(15-9)14-7-12(2,3)13/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyYFWSNIUDJQNZPT-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.75
Rot. Bonds3

About 2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine

2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine (PubChem CID 120665841) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine
PubChem CID120665841
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine
SMILESCc1cccc2nc(NCC(C)(C)N)sc12
InChIInChI=1S/C12H17N3S/c1-8-5-4-6-9-10(8)16-11(15-9)14-7-12(2,3)13/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyYFWSNIUDJQNZPT-UHFFFAOYSA-N
XLogP2.75
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;7-methyl-1,3-benzothiazol-2-amine
CID 145229786
[5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 126837782
1-(7-methyl-1,3-benzothiazol-2-yl)ethanone
CID 166471634
(1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 167863070
1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 54940995
7-ethyl-N-methyl-1,3-benzothiazol-2-amine
CID 163988117
N'-(4,7-dimethyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 82191548
N'-(1,3-benzothiazol-2-yl)-2,2-diethylpropane-1,3-diamine
CID 114164222
N-(1,3-benzothiazol-2-yl)-2,2-dimethylpentane-1,5-diamine
CID 114149292
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
2-[(7-chloro-1,3-benzothiazol-2-yl)amino]-N,N-dimethylacetamide
CID 43311080
N-[(6-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 47283149

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine?
The IUPAC name of 2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine (CID 120665841) is 2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine.
What is the SMILES notation for 2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine?
The canonical SMILES for 2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine is Cc1cccc2nc(NCC(C)(C)N)sc12.
What is the InChIKey of 2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine?
The InChIKey is YFWSNIUDJQNZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-8-5-4-6-9-10(8)16-11(15-9)14-7-12(2,3)13/h4-6H,7,13H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine?
2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine has a molecular weight of 235.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine is sourced from PubChem (CID 120665841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).