N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine

C19H31N3S — CID 169298591

IUPACN'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
SMILESCCCCCCCCCCc1ccc2nc(NCCN)sc2c1
InChIInChI=1S/C19H31N3S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(15-16)23-19(22-17)21-14-13-20/h11-12,15H,2-10,13-14,20H2,1H3,(H,21,22)
InChIKeyOOELGTSPVPFCNP-UHFFFAOYSA-N
MW333.55 g/mol
LogP5.35
Rot. Bonds12

About N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine

N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine (PubChem CID 169298591) has the molecular formula C19H31N3S and a molecular weight of 333.55 g/mol. Its IUPAC name is N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
PubChem CID169298591
Molecular FormulaC19H31N3S
Molecular Weight333.55 g/mol
Exact Mass333.22
IUPAC NameN'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
SMILESCCCCCCCCCCc1ccc2nc(NCCN)sc2c1
InChIInChI=1S/C19H31N3S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(15-16)23-19(22-17)21-14-13-20/h11-12,15H,2-10,13-14,20H2,1H3,(H,21,22)
InChIKeyOOELGTSPVPFCNP-UHFFFAOYSA-N
XLogP5.35
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.55
LogP ≤ 55.35
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

6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
(2-octyl-1,3-benzothiazol-6-yl)methanamine
CID 143097455
ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate
CID 82548458
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45095376
3-(2-methyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45097023
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191676
N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine
CID 79526073
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886

Frequently Asked Questions

What is the IUPAC name of N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine?
The IUPAC name of N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine (CID 169298591) is N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine is CCCCCCCCCCc1ccc2nc(NCCN)sc2c1.
What is the InChIKey of N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine?
The InChIKey is OOELGTSPVPFCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(15-16)23-19(22-17)21-14-13-20/h11-12,15H,2-10,13-14,20H2,1H3,(H,21,22).
What are the key properties of N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine?
N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine has a molecular weight of 333.55 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 169298591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).