3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine

C17H28N2S — CID 79958839

IUPAC3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine
SMILESCc1cc(C)cc(N(C)C2(CN)CSCC(C)(C)C2)c1
InChIInChI=1S/C17H28N2S/c1-13-6-14(2)8-15(7-13)19(5)17(10-18)9-16(3,4)11-20-12-17/h6-8H,9-12,18H2,1-5H3
InChIKeyFSBMUZBYMOEHQC-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.60
Rot. Bonds3

About 3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine

3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine (PubChem CID 79958839) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine
PubChem CID79958839
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine
SMILESCc1cc(C)cc(N(C)C2(CN)CSCC(C)(C)C2)c1
InChIInChI=1S/C17H28N2S/c1-13-6-14(2)8-15(7-13)19(5)17(10-18)9-16(3,4)11-20-12-17/h6-8H,9-12,18H2,1-5H3
InChIKeyFSBMUZBYMOEHQC-UHFFFAOYSA-N
XLogP3.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine (CID 79958839) is 3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine is Cc1cc(C)cc(N(C)C2(CN)CSCC(C)(C)C2)c1.
What is the InChIKey of 3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine?
The InChIKey is FSBMUZBYMOEHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-13-6-14(2)8-15(7-13)19(5)17(10-18)9-16(3,4)11-20-12-17/h6-8H,9-12,18H2,1-5H3.
What are the key properties of 3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine?
3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine has a molecular weight of 292.49 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine is sourced from PubChem (CID 79958839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).