N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine

C13H19N3S — CID 82191676

IUPACN'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESCC(C)c1ccc2nc(NCCCN)sc2c1
InChIInChI=1S/C13H19N3S/c1-9(2)10-4-5-11-12(8-10)17-13(16-11)15-7-3-6-14/h4-5,8-9H,3,6-7,14H2,1-2H3,(H,15,16)
InChIKeyNUMTXQPUXZJLMU-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.18
Rot. Bonds5

About N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine

N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine (PubChem CID 82191676) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine
PubChem CID82191676
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESCC(C)c1ccc2nc(NCCCN)sc2c1
InChIInChI=1S/C13H19N3S/c1-9(2)10-4-5-11-12(8-10)17-13(16-11)15-7-3-6-14/h4-5,8-9H,3,6-7,14H2,1-2H3,(H,15,16)
InChIKeyNUMTXQPUXZJLMU-UHFFFAOYSA-N
XLogP3.18
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea
CID 30032227
6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 107817006
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049325
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79512590
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193020
6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79526174

Frequently Asked Questions

What is the IUPAC name of N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine (CID 82191676) is N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine is CC(C)c1ccc2nc(NCCCN)sc2c1.
What is the InChIKey of N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The InChIKey is NUMTXQPUXZJLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-9(2)10-4-5-11-12(8-10)17-13(16-11)15-7-3-6-14/h4-5,8-9H,3,6-7,14H2,1-2H3,(H,15,16).
What are the key properties of N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine has a molecular weight of 249.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 82191676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).