3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine

C13H28N2O4S — CID 63922458

IUPAC3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine
SMILESCOCCN(C(C)COC)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C13H28N2O4S/c1-12(9-19-3)15(6-7-18-2)13(10-14)5-4-8-20(16,17)11-13/h12H,4-11,14H2,1-3H3
InChIKeyZGHWNWGGXFDAOJ-UHFFFAOYSA-N
MW308.44 g/mol
LogP-0.12
Rot. Bonds8

About 3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine

3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine (PubChem CID 63922458) has the molecular formula C13H28N2O4S and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine
PubChem CID63922458
Molecular FormulaC13H28N2O4S
Molecular Weight308.44 g/mol
Exact Mass308.18
IUPAC Name3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine
SMILESCOCCN(C(C)COC)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C13H28N2O4S/c1-12(9-19-3)15(6-7-18-2)13(10-14)5-4-8-20(16,17)11-13/h12H,4-11,14H2,1-3H3
InChIKeyZGHWNWGGXFDAOJ-UHFFFAOYSA-N
XLogP-0.12
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine
CID 63922457
3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 63922258
8-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)spiro[4.5]decan-8-amine
CID 114818099
3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine
CID 63924027
1-(aminomethyl)-N-(2-methoxyethyl)-N-methylcyclopentan-1-amine
CID 61427409
4-(aminomethyl)-N-ethyl-N-(2-methoxyethyl)-1,1-dioxothian-4-amine
CID 54983347
1-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-2-methylcyclopentan-1-amine
CID 65044842
3-(aminomethyl)-N-(2-methoxyethyl)-1-methyl-N-propan-2-ylpiperidin-3-amine
CID 82948380
N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991953
4-(aminomethyl)-1-ethyl-N-(2-methoxyethyl)-N-propan-2-ylazepan-4-amine
CID 82948086
1-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-4-propylcycloheptan-1-amine
CID 65088706
N-[[1-(aminomethyl)cyclohexyl]methyl]-1-methoxy-N-(2-methoxyethyl)propan-2-amine
CID 55056543

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine (CID 63922458) is 3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine is COCCN(C(C)COC)C1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine?
The InChIKey is ZGHWNWGGXFDAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O4S/c1-12(9-19-3)15(6-7-18-2)13(10-14)5-4-8-20(16,17)11-13/h12H,4-11,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine?
3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine has a molecular weight of 308.44 g/mol, XLogP of -0.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).