3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine

C12H22N4S — CID 63014974

IUPAC3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine
SMILESCN(Cc1nccn1C)C1(CN)CCCSC1
InChIInChI=1S/C12H22N4S/c1-15-6-5-14-11(15)8-16(2)12(9-13)4-3-7-17-10-12/h5-6H,3-4,7-10,13H2,1-2H3
InChIKeyAWLGQTKFFTWTAZ-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.08
Rot. Bonds4

About 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine

3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine (PubChem CID 63014974) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine
PubChem CID63014974
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine
SMILESCN(Cc1nccn1C)C1(CN)CCCSC1
InChIInChI=1S/C12H22N4S/c1-15-6-5-14-11(15)8-16(2)12(9-13)4-3-7-17-10-12/h5-6H,3-4,7-10,13H2,1-2H3
InChIKeyAWLGQTKFFTWTAZ-UHFFFAOYSA-N
XLogP1.08
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine (CID 63014974) is 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine is CN(Cc1nccn1C)C1(CN)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine?
The InChIKey is AWLGQTKFFTWTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-15-6-5-14-11(15)8-16(2)12(9-13)4-3-7-17-10-12/h5-6H,3-4,7-10,13H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine?
3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine has a molecular weight of 254.40 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thian-3-amine is sourced from PubChem (CID 63014974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).