N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine

C12H15Cl2NO2S — CID 113445780

IUPACN-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine
SMILESCc1cc(Cl)c(NC2CCCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C12H15Cl2NO2S/c1-8-5-11(14)12(6-10(8)13)15-9-3-2-4-18(16,17)7-9/h5-6,9,15H,2-4,7H2,1H3
InChIKeyLZICDIBRPXAOMO-UHFFFAOYSA-N
MW308.23 g/mol
LogP3.29
Rot. Bonds2

About N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine

N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine (PubChem CID 113445780) has the molecular formula C12H15Cl2NO2S and a molecular weight of 308.23 g/mol. Its IUPAC name is N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine
PubChem CID113445780
Molecular FormulaC12H15Cl2NO2S
Molecular Weight308.23 g/mol
Exact Mass307.02
IUPAC NameN-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine
SMILESCc1cc(Cl)c(NC2CCCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C12H15Cl2NO2S/c1-8-5-11(14)12(6-10(8)13)15-9-3-2-4-18(16,17)7-9/h5-6,9,15H,2-4,7H2,1H3
InChIKeyLZICDIBRPXAOMO-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-cyclopentyl-4-methylaniline
CID 104726288
2,5-dichloro-N-cyclopropyl-4-methylaniline
CID 103439355
N-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 63910258
N-(2,5-dichloro-4-methylphenyl)-1-methylpiperidin-4-amine
CID 104726369
N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
CID 81264463
2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
CID 104726787
4-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445818
4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one
CID 115657637
2,5-dichloro-N-(3-ethylcyclohexyl)-4-methylaniline
CID 104726174
N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine
CID 63922032
3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine
CID 102758408
methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63911640

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine (CID 113445780) is N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine is Cc1cc(Cl)c(NC2CCCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine?
The InChIKey is LZICDIBRPXAOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2S/c1-8-5-11(14)12(6-10(8)13)15-9-3-2-4-18(16,17)7-9/h5-6,9,15H,2-4,7H2,1H3.
What are the key properties of N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine?
N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine has a molecular weight of 308.23 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 113445780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).