N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine

C15H23N3S — CID 106049330

IUPACN'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine
SMILESCc1cccc2sc(NCCCN(C)C(C)C)nc12
InChIInChI=1S/C15H23N3S/c1-11(2)18(4)10-6-9-16-15-17-14-12(3)7-5-8-13(14)19-15/h5,7-8,11H,6,9-10H2,1-4H3,(H,16,17)
InChIKeyPXGDMNPPBBHADD-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.75
Rot. Bonds6

About N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine

N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 106049330) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine
PubChem CID106049330
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC NameN'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine
SMILESCc1cccc2sc(NCCCN(C)C(C)C)nc12
InChIInChI=1S/C15H23N3S/c1-11(2)18(4)10-6-9-16-15-17-14-12(3)7-5-8-13(14)19-15/h5,7-8,11H,6,9-10H2,1-4H3,(H,16,17)
InChIKeyPXGDMNPPBBHADD-UHFFFAOYSA-N
XLogP3.75
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-N-(2-methylsulfanylethyl)-1,3-benzothiazol-2-amine
CID 79147292
4-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906850
N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 45496626
N-(3-methoxy-2-methylpropyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79146599
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049325
3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 82192935
N-[2-[(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79146680
N,N-dimethyl-2-[(4-methyl-1,3-benzothiazol-2-yl)amino]acetamide
CID 79146934
N-(2-cyclopentyloxyethyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79146693
N-(2-ethylsulfinylethyl)-4-methyl-1,3-benzothiazol-2-amine
CID 113494989
4-methyl-N-(2-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113484222
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79512590

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine (CID 106049330) is N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine is Cc1cccc2sc(NCCCN(C)C(C)C)nc12.
What is the InChIKey of N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is PXGDMNPPBBHADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-11(2)18(4)10-6-9-16-15-17-14-12(3)7-5-8-13(14)19-15/h5,7-8,11H,6,9-10H2,1-4H3,(H,16,17).
What are the key properties of N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine?
N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 277.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 106049330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).