3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine

C12H26N2S — CID 79958584

IUPAC3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine
SMILESCCCN(C)C1(CN)CSCC(C)(C)C1
InChIInChI=1S/C12H26N2S/c1-5-6-14(4)12(8-13)7-11(2,3)9-15-10-12/h5-10,13H2,1-4H3
InChIKeySDOYSTXPJIYVCK-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.19
Rot. Bonds4

About 3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine

3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine (PubChem CID 79958584) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine
PubChem CID79958584
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine
SMILESCCCN(C)C1(CN)CSCC(C)(C)C1
InChIInChI=1S/C12H26N2S/c1-5-6-14(4)12(8-13)7-11(2,3)9-15-10-12/h5-10,13H2,1-4H3
InChIKeySDOYSTXPJIYVCK-UHFFFAOYSA-N
XLogP2.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine (CID 79958584) is 3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine is CCCN(C)C1(CN)CSCC(C)(C)C1.
What is the InChIKey of 3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine?
The InChIKey is SDOYSTXPJIYVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-5-6-14(4)12(8-13)7-11(2,3)9-15-10-12/h5-10,13H2,1-4H3.
What are the key properties of 3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine?
3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine has a molecular weight of 230.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine is sourced from PubChem (CID 79958584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).