1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine

C13H22N2O2S — CID 66414415

IUPAC1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine
SMILESCCCn1ccc(CNC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H22N2O2S/c1-2-6-15-7-5-12(10-15)9-14-13-4-3-8-18(16,17)11-13/h5,7,10,13-14H,2-4,6,8-9,11H2,1H3
InChIKeyHJJUWOGGFWEGNJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.56
Rot. Bonds5

About 1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine

1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine (PubChem CID 66414415) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine
PubChem CID66414415
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine
SMILESCCCn1ccc(CNC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H22N2O2S/c1-2-6-15-7-5-12(10-15)9-14-13-4-3-8-18(16,17)11-13/h5,7,10,13-14H,2-4,6,8-9,11H2,1H3
InChIKeyHJJUWOGGFWEGNJ-UHFFFAOYSA-N
XLogP1.56
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine?
The IUPAC name of 1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine (CID 66414415) is 1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine is CCCn1ccc(CNC2CCCS(=O)(=O)C2)c1.
What is the InChIKey of 1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine?
The InChIKey is HJJUWOGGFWEGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-2-6-15-7-5-12(10-15)9-14-13-4-3-8-18(16,17)11-13/h5,7,10,13-14H,2-4,6,8-9,11H2,1H3.
What are the key properties of 1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine?
1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine has a molecular weight of 270.40 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(1-propylpyrrol-3-yl)methyl]thian-3-amine is sourced from PubChem (CID 66414415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).