3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine

C10H15BrN2O2S2 — CID 62693689

IUPAC3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine
SMILESCN(Cc1csc(Br)c1)C1CS(=O)(=O)CC1N
InChIInChI=1S/C10H15BrN2O2S2/c1-13(3-7-2-10(11)16-4-7)9-6-17(14,15)5-8(9)12/h2,4,8-9H,3,5-6,12H2,1H3
InChIKeyBFRISJRDQZVNLQ-UHFFFAOYSA-N
MW339.28 g/mol
LogP1.07
Rot. Bonds3

About 3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine

3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine (PubChem CID 62693689) has the molecular formula C10H15BrN2O2S2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine.

Molecular Properties

Compound Name3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine
PubChem CID62693689
Molecular FormulaC10H15BrN2O2S2
Molecular Weight339.28 g/mol
Exact Mass337.98
IUPAC Name3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine
SMILESCN(Cc1csc(Br)c1)C1CS(=O)(=O)CC1N
InChIInChI=1S/C10H15BrN2O2S2/c1-13(3-7-2-10(11)16-4-7)9-6-17(14,15)5-8(9)12/h2,4,8-9H,3,5-6,12H2,1H3
InChIKeyBFRISJRDQZVNLQ-UHFFFAOYSA-N
XLogP1.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine?
The IUPAC name of 3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine (CID 62693689) is 3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine.
What is the SMILES notation for 3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine?
The canonical SMILES for 3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine is CN(Cc1csc(Br)c1)C1CS(=O)(=O)CC1N.
What is the InChIKey of 3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine?
The InChIKey is BFRISJRDQZVNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S2/c1-13(3-7-2-10(11)16-4-7)9-6-17(14,15)5-8(9)12/h2,4,8-9H,3,5-6,12H2,1H3.
What are the key properties of 3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine?
3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine has a molecular weight of 339.28 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine is sourced from PubChem (CID 62693689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).