N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine

C12H27N3O2S — CID 55160853

IUPACN'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C12H27N3O2S/c1-4-6-15(8-7-14(2)3)12(10-13)5-9-18(16,17)11-12/h4-11,13H2,1-3H3
InChIKeyPBAQNXZHWHMMTK-UHFFFAOYSA-N
MW277.43 g/mol
LogP-0.22
Rot. Bonds7

About N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine

N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine (PubChem CID 55160853) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine
PubChem CID55160853
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC NameN'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C12H27N3O2S/c1-4-6-15(8-7-14(2)3)12(10-13)5-9-18(16,17)11-12/h4-11,13H2,1-3H3
InChIKeyPBAQNXZHWHMMTK-UHFFFAOYSA-N
XLogP-0.22
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine (CID 55160853) is N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine is CCCN(CCN(C)C)C1(CN)CCS(=O)(=O)C1.
What is the InChIKey of N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The InChIKey is PBAQNXZHWHMMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-4-6-15(8-7-14(2)3)12(10-13)5-9-18(16,17)11-12/h4-11,13H2,1-3H3.
What are the key properties of N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine has a molecular weight of 277.43 g/mol, XLogP of -0.22, 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-dioxothiolan-3-yl]-N,N-dimethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 55160853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).