4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine

C15H23ClN2O2S — CID 62977913

IUPAC4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine
SMILESCC(c1ccc(Cl)cc1)N(C)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C15H23ClN2O2S/c1-12(13-3-5-14(16)6-4-13)18(2)15(11-17)7-9-21(19,20)10-8-15/h3-6,12H,7-11,17H2,1-2H3
InChIKeyKTEIXNJNPCEWEC-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.24
Rot. Bonds4

About 4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine

4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine (PubChem CID 62977913) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine
PubChem CID62977913
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine
SMILESCC(c1ccc(Cl)cc1)N(C)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C15H23ClN2O2S/c1-12(13-3-5-14(16)6-4-13)18(2)15(11-17)7-9-21(19,20)10-8-15/h3-6,12H,7-11,17H2,1-2H3
InChIKeyKTEIXNJNPCEWEC-UHFFFAOYSA-N
XLogP2.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine (CID 62977913) is 4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine is CC(c1ccc(Cl)cc1)N(C)C1(CN)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine?
The InChIKey is KTEIXNJNPCEWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-12(13-3-5-14(16)6-4-13)18(2)15(11-17)7-9-21(19,20)10-8-15/h3-6,12H,7-11,17H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine?
4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine has a molecular weight of 330.88 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine is sourced from PubChem (CID 62977913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).