3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine

C13H20N2O2S — CID 65376337

IUPAC3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine
SMILESCc1ccccc1NC1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-11-5-2-3-6-12(11)15-13(9-14)7-4-8-18(16,17)10-13/h2-3,5-6,15H,4,7-10,14H2,1H3
InChIKeyJIAQGUOYSLUQRP-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.31
Rot. Bonds3

About 3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine

3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine (PubChem CID 65376337) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine
PubChem CID65376337
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine
SMILESCc1ccccc1NC1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-11-5-2-3-6-12(11)15-13(9-14)7-4-8-18(16,17)10-13/h2-3,5-6,15H,4,7-10,14H2,1H3
InChIKeyJIAQGUOYSLUQRP-UHFFFAOYSA-N
XLogP1.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine (CID 65376337) is 3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine is Cc1ccccc1NC1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine?
The InChIKey is JIAQGUOYSLUQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-5-2-3-6-12(11)15-13(9-14)7-4-8-18(16,17)10-13/h2-3,5-6,15H,4,7-10,14H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine?
3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine has a molecular weight of 268.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 65376337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).