1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine

C15H23NO2S — CID 43614931

IUPAC1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine
SMILESCc1cc(C)c(CNC2CCS(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C15H23NO2S/c1-11-8-12(2)15(13(3)9-11)10-16-14-4-6-19(17,18)7-5-14/h8-9,14,16H,4-7,10H2,1-3H3
InChIKeyMQUBMOOJVRKDSY-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.28
Rot. Bonds3

About 1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine

1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine (PubChem CID 43614931) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine
PubChem CID43614931
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine
SMILESCc1cc(C)c(CNC2CCS(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C15H23NO2S/c1-11-8-12(2)15(13(3)9-11)10-16-14-4-6-19(17,18)7-5-14/h8-9,14,16H,4-7,10H2,1-3H3
InChIKeyMQUBMOOJVRKDSY-UHFFFAOYSA-N
XLogP2.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine (CID 43614931) is 1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine is Cc1cc(C)c(CNC2CCS(=O)(=O)CC2)c(C)c1.
What is the InChIKey of 1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine?
The InChIKey is MQUBMOOJVRKDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11-8-12(2)15(13(3)9-11)10-16-14-4-6-19(17,18)7-5-14/h8-9,14,16H,4-7,10H2,1-3H3.
What are the key properties of 1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine?
1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine has a molecular weight of 281.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine is sourced from PubChem (CID 43614931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).