3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine

C17H28N2S — CID 79958677

IUPAC3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine
SMILESCCc1ccc(N(C)C2(CN)CSCC(C)(C)C2)cc1
InChIInChI=1S/C17H28N2S/c1-5-14-6-8-15(9-7-14)19(4)17(11-18)10-16(2,3)12-20-13-17/h6-9H,5,10-13,18H2,1-4H3
InChIKeyZWSQEQSRFOYPHE-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.55
Rot. Bonds4

About 3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine

3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine (PubChem CID 79958677) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine
PubChem CID79958677
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine
SMILESCCc1ccc(N(C)C2(CN)CSCC(C)(C)C2)cc1
InChIInChI=1S/C17H28N2S/c1-5-14-6-8-15(9-7-14)19(4)17(11-18)10-16(2,3)12-20-13-17/h6-9H,5,10-13,18H2,1-4H3
InChIKeyZWSQEQSRFOYPHE-UHFFFAOYSA-N
XLogP3.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine (CID 79958677) is 3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine is CCc1ccc(N(C)C2(CN)CSCC(C)(C)C2)cc1.
What is the InChIKey of 3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine?
The InChIKey is ZWSQEQSRFOYPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-5-14-6-8-15(9-7-14)19(4)17(11-18)10-16(2,3)12-20-13-17/h6-9H,5,10-13,18H2,1-4H3.
What are the key properties of 3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine?
3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine has a molecular weight of 292.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine is sourced from PubChem (CID 79958677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).