N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine

C13H17Cl2NS — CID 79956405

IUPACN-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C13H17Cl2NS/c1-13(2)6-9(7-17-8-13)16-11-5-3-4-10(14)12(11)15/h3-5,9,16H,6-8H2,1-2H3
InChIKeyCRAQMJPBAZOSKJ-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.94
Rot. Bonds2

About N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine

N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine (PubChem CID 79956405) has the molecular formula C13H17Cl2NS and a molecular weight of 290.26 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
PubChem CID79956405
Molecular FormulaC13H17Cl2NS
Molecular Weight290.26 g/mol
Exact Mass289.05
IUPAC NameN-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C13H17Cl2NS/c1-13(2)6-9(7-17-8-13)16-11-5-3-4-10(14)12(11)15/h3-5,9,16H,6-8H2,1-2H3
InChIKeyCRAQMJPBAZOSKJ-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine?
The IUPAC name of N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine (CID 79956405) is N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine is CC1(C)CSCC(Nc2cccc(Cl)c2Cl)C1.
What is the InChIKey of N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine?
The InChIKey is CRAQMJPBAZOSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NS/c1-13(2)6-9(7-17-8-13)16-11-5-3-4-10(14)12(11)15/h3-5,9,16H,6-8H2,1-2H3.
What are the key properties of N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine?
N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine has a molecular weight of 290.26 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79956405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).