2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine

C12H16Cl2N2S — CID 106890621

IUPAC2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
SMILESNc1cc(Cl)c(NCC2CCCCS2)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2S/c13-10-5-8(15)6-11(14)12(10)16-7-9-3-1-2-4-17-9/h5-6,9,16H,1-4,7,15H2
InChIKeyXCFOWHQRAFPGGC-UHFFFAOYSA-N
MW291.25 g/mol
LogP4.27
Rot. Bonds3

About 2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine

2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine (PubChem CID 106890621) has the molecular formula C12H16Cl2N2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
PubChem CID106890621
Molecular FormulaC12H16Cl2N2S
Molecular Weight291.25 g/mol
Exact Mass290.04
IUPAC Name2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
SMILESNc1cc(Cl)c(NCC2CCCCS2)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2S/c13-10-5-8(15)6-11(14)12(10)16-7-9-3-1-2-4-17-9/h5-6,9,16H,1-4,7,15H2
InChIKeyXCFOWHQRAFPGGC-UHFFFAOYSA-N
XLogP4.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595124
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine
CID 104924760
2-N-(thian-2-ylmethyl)pyrimidine-2,5-diamine
CID 80595463
2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 80594855
2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline
CID 80612576
4-N-(thian-2-ylmethyl)pyrimidine-4,6-diamine
CID 80852498
2-N-(thian-2-ylmethyl)pyridine-2,5-diamine
CID 80595595
6-chloro-2-methyl-N-(thian-2-ylmethyl)pyrimidin-4-amine
CID 80612105
6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine
CID 116796124
4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595363
6-hydrazinyl-4-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine
CID 80926536

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine (CID 106890621) is 2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine is Nc1cc(Cl)c(NCC2CCCCS2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine?
The InChIKey is XCFOWHQRAFPGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2S/c13-10-5-8(15)6-11(14)12(10)16-7-9-3-1-2-4-17-9/h5-6,9,16H,1-4,7,15H2.
What are the key properties of 2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine?
2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine has a molecular weight of 291.25 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 106890621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).