N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

C13H29N3O2S — CID 102991953

IUPACN'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C13H29N3O2S/c1-4-16(9-6-8-15(2)3)13(11-14)7-5-10-19(17,18)12-13/h4-12,14H2,1-3H3
InChIKeyKQDAFPOBBNHDDA-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.17
Rot. Bonds7

About N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 102991953) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID102991953
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC NameN'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C13H29N3O2S/c1-4-16(9-6-8-15(2)3)13(11-14)7-5-10-19(17,18)12-13/h4-12,14H2,1-3H3
InChIKeyKQDAFPOBBNHDDA-UHFFFAOYSA-N
XLogP0.17
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 102991953) is N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is CCN(CCCN(C)C)C1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is KQDAFPOBBNHDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-4-16(9-6-8-15(2)3)13(11-14)7-5-10-19(17,18)12-13/h4-12,14H2,1-3H3.
What are the key properties of N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 291.46 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 102991953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).