3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine

C12H26N2S — CID 79958193

IUPAC3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine
SMILESCC(C)CNC1(CN)CSCC(C)(C)C1
InChIInChI=1S/C12H26N2S/c1-10(2)5-14-12(7-13)6-11(3,4)8-15-9-12/h10,14H,5-9,13H2,1-4H3
InChIKeyJYOBGRQUJZTGIO-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.09
Rot. Bonds4

About 3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine

3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine (PubChem CID 79958193) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine
PubChem CID79958193
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine
SMILESCC(C)CNC1(CN)CSCC(C)(C)C1
InChIInChI=1S/C12H26N2S/c1-10(2)5-14-12(7-13)6-11(3,4)8-15-9-12/h10,14H,5-9,13H2,1-4H3
InChIKeyJYOBGRQUJZTGIO-UHFFFAOYSA-N
XLogP2.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine (CID 79958193) is 3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine is CC(C)CNC1(CN)CSCC(C)(C)C1.
What is the InChIKey of 3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine?
The InChIKey is JYOBGRQUJZTGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-10(2)5-14-12(7-13)6-11(3,4)8-15-9-12/h10,14H,5-9,13H2,1-4H3.
What are the key properties of 3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine?
3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine has a molecular weight of 230.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5,5-dimethyl-N-(2-methylpropyl)thian-3-amine is sourced from PubChem (CID 79958193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).