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

C12H22N4O2S — CID 63923451

IUPAC3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine
SMILESCN(Cc1nccn1C)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C12H22N4O2S/c1-15-6-5-14-11(15)8-16(2)12(9-13)4-3-7-19(17,18)10-12/h5-6H,3-4,7-10,13H2,1-2H3
InChIKeyAMSXJLHCRCNIOD-UHFFFAOYSA-N
MW286.40 g/mol
LogP-0.24
Rot. Bonds4

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

3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine (PubChem CID 63923451) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine
PubChem CID63923451
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine
SMILESCN(Cc1nccn1C)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C12H22N4O2S/c1-15-6-5-14-11(15)8-16(2)12(9-13)4-3-7-19(17,18)10-12/h5-6H,3-4,7-10,13H2,1-2H3
InChIKeyAMSXJLHCRCNIOD-UHFFFAOYSA-N
XLogP-0.24
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(aminomethyl)-N,1-dimethyl-N-[(1-methylimidazol-2-yl)methyl]azepan-4-amine
CID 65074993
1-(aminomethyl)-N,4,4-trimethyl-N-[(1-methylimidazol-2-yl)methyl]cycloheptan-1-amine
CID 65088232
4-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]oxan-4-amine
CID 55149213
1-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107449098
1-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 63014800
3-(aminomethyl)-N,1,5-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-amine
CID 81467993
1-(aminomethyl)-N-ethyl-N-[2-(1-methylimidazol-2-yl)ethyl]cyclohexan-1-amine
CID 114527359
1-(aminomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentan-1-amine
CID 65045219
1-amino-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 60962598
1-(aminomethyl)-2-methoxy-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclohexan-1-amine
CID 106872482
1-(aminomethyl)-N,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]cyclohexan-1-amine
CID 114527361
2-[1-(aminomethyl)cyclobutyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 81173284

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine (CID 63923451) is 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine is CN(Cc1nccn1C)C1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is AMSXJLHCRCNIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-15-6-5-14-11(15)8-16(2)12(9-13)4-3-7-19(17,18)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]-1,1-dioxothian-3-amine?
3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 286.40 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63923451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).