3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine

C14H30N2O2S — CID 63922457

IUPAC3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine
SMILESCCCCN(C(C)CC)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C14H30N2O2S/c1-4-6-9-16(13(3)5-2)14(11-15)8-7-10-19(17,18)12-14/h13H,4-12,15H2,1-3H3
InChIKeyVGOIGPHHLSMHJQ-UHFFFAOYSA-N
MW290.47 g/mol
LogP1.79
Rot. Bonds7

About 3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine

3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine (PubChem CID 63922457) has the molecular formula C14H30N2O2S and a molecular weight of 290.47 g/mol. Its IUPAC name is 3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine
PubChem CID63922457
Molecular FormulaC14H30N2O2S
Molecular Weight290.47 g/mol
Exact Mass290.20
IUPAC Name3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine
SMILESCCCCN(C(C)CC)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C14H30N2O2S/c1-4-6-9-16(13(3)5-2)14(11-15)8-7-10-19(17,18)12-14/h13H,4-12,15H2,1-3H3
InChIKeyVGOIGPHHLSMHJQ-UHFFFAOYSA-N
XLogP1.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine (CID 63922457) is 3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine is CCCCN(C(C)CC)C1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine?
The InChIKey is VGOIGPHHLSMHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S/c1-4-6-9-16(13(3)5-2)14(11-15)8-7-10-19(17,18)12-14/h13H,4-12,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine?
3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine has a molecular weight of 290.47 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).