N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine

C16H25NO2S — CID 71973866

IUPACN-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine
SMILESCc1ccccc1CCCN(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C16H25NO2S/c1-14-6-3-4-7-15(14)8-5-11-17(2)16-9-12-20(18,19)13-10-16/h3-4,6-7,16H,5,8-13H2,1-2H3
InChIKeyGYWJZJLKTIUNNT-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.44
Rot. Bonds5

About N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine

N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine (PubChem CID 71973866) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine
PubChem CID71973866
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine
SMILESCc1ccccc1CCCN(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C16H25NO2S/c1-14-6-3-4-7-15(14)8-5-11-17(2)16-9-12-20(18,19)13-10-16/h3-4,6-7,16H,5,8-13H2,1-2H3
InChIKeyGYWJZJLKTIUNNT-UHFFFAOYSA-N
XLogP2.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine (CID 71973866) is N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine is Cc1ccccc1CCCN(C)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine?
The InChIKey is GYWJZJLKTIUNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-14-6-3-4-7-15(14)8-5-11-17(2)16-9-12-20(18,19)13-10-16/h3-4,6-7,16H,5,8-13H2,1-2H3.
What are the key properties of N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine?
N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine has a molecular weight of 295.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 71973866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).