N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine

C13H22N2O3S — CID 62558624

IUPACN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
SMILESCc1occc1CN(C)CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O3S/c1-11-12(3-7-18-11)9-15(2)6-5-14-13-4-8-19(16,17)10-13/h3,7,13-14H,4-6,8-10H2,1-2H3
InChIKeyCDYVHGVJNRQPHX-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.80
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine

N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine (PubChem CID 62558624) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
PubChem CID62558624
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
SMILESCc1occc1CN(C)CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O3S/c1-11-12(3-7-18-11)9-15(2)6-5-14-13-4-8-19(16,17)10-13/h3,7,13-14H,4-6,8-10H2,1-2H3
InChIKeyCDYVHGVJNRQPHX-UHFFFAOYSA-N
XLogP0.80
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-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-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine (CID 62558624) is N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine is Cc1occc1CN(C)CCNC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine?
The InChIKey is CDYVHGVJNRQPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-11-12(3-7-18-11)9-15(2)6-5-14-13-4-8-19(16,17)10-13/h3,7,13-14H,4-6,8-10H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine?
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine has a molecular weight of 286.40 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 62558624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).