N-(2,6-dichlorophenyl)-2-methylthian-3-amine

C12H15Cl2NS — CID 79957419

IUPACN-(2,6-dichlorophenyl)-2-methylthian-3-amine
SMILESCC1SCCCC1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2NS/c1-8-11(6-3-7-16-8)15-12-9(13)4-2-5-10(12)14/h2,4-5,8,11,15H,3,6-7H2,1H3
InChIKeyLTBPEFHVSYBBRJ-UHFFFAOYSA-N
MW276.23 g/mol
LogP4.69
Rot. Bonds2

About N-(2,6-dichlorophenyl)-2-methylthian-3-amine

N-(2,6-dichlorophenyl)-2-methylthian-3-amine (PubChem CID 79957419) has the molecular formula C12H15Cl2NS and a molecular weight of 276.23 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-methylthian-3-amine.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-methylthian-3-amine
PubChem CID79957419
Molecular FormulaC12H15Cl2NS
Molecular Weight276.23 g/mol
Exact Mass275.03
IUPAC NameN-(2,6-dichlorophenyl)-2-methylthian-3-amine
SMILESCC1SCCCC1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2NS/c1-8-11(6-3-7-16-8)15-12-9(13)4-2-5-10(12)14/h2,4-5,8,11,15H,3,6-7H2,1H3
InChIKeyLTBPEFHVSYBBRJ-UHFFFAOYSA-N
XLogP4.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-methylthian-3-amine?
The IUPAC name of N-(2,6-dichlorophenyl)-2-methylthian-3-amine (CID 79957419) is N-(2,6-dichlorophenyl)-2-methylthian-3-amine.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-methylthian-3-amine?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-methylthian-3-amine is CC1SCCCC1Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-methylthian-3-amine?
The InChIKey is LTBPEFHVSYBBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NS/c1-8-11(6-3-7-16-8)15-12-9(13)4-2-5-10(12)14/h2,4-5,8,11,15H,3,6-7H2,1H3.
What are the key properties of N-(2,6-dichlorophenyl)-2-methylthian-3-amine?
N-(2,6-dichlorophenyl)-2-methylthian-3-amine has a molecular weight of 276.23 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-methylthian-3-amine is sourced from PubChem (CID 79957419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).