1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine

C13H19N3S — CID 141256135

IUPAC1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine
SMILESCc1nc2c(CCCNC(C)N)cccc2s1
InChIInChI=1S/C13H19N3S/c1-9(14)15-8-4-6-11-5-3-7-12-13(11)16-10(2)17-12/h3,5,7,9,15H,4,6,8,14H2,1-2H3
InChIKeyNCMXAHFUXHDSCE-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.43
Rot. Bonds5

About 1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine

1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine (PubChem CID 141256135) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine
PubChem CID141256135
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine
SMILESCc1nc2c(CCCNC(C)N)cccc2s1
InChIInChI=1S/C13H19N3S/c1-9(14)15-8-4-6-11-5-3-7-12-13(11)16-10(2)17-12/h3,5,7,9,15H,4,6,8,14H2,1-2H3
InChIKeyNCMXAHFUXHDSCE-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-2-methyl-1,3-benzothiazole
CID 53421173
1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 174110051
2,4-didecyl-1,3-benzothiazole;thiohydroxylamine
CID 175215426
N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine
CID 172864238
3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine
CID 175745362
2-(2-bromo-1,3-benzothiazol-4-yl)ethanol
CID 18984453
2-[3-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]propyl]aniline
CID 107274588
4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine
CID 117368801
2-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)oxy]propan-2-amine
CID 82190144
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62041087
ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559590
4-cyclopropyl-2-methyl-1,3-benzothiazole;ethane
CID 178049216

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine?
The IUPAC name of 1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine (CID 141256135) is 1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine.
What is the SMILES notation for 1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine?
The canonical SMILES for 1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine is Cc1nc2c(CCCNC(C)N)cccc2s1.
What is the InChIKey of 1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine?
The InChIKey is NCMXAHFUXHDSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-9(14)15-8-4-6-11-5-3-7-12-13(11)16-10(2)17-12/h3,5,7,9,15H,4,6,8,14H2,1-2H3.
What are the key properties of 1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine?
1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine has a molecular weight of 249.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine is sourced from PubChem (CID 141256135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).