4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide

C13H19BrN2OS2 — CID 115687010

IUPAC4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCC1CSCCS1
InChIInChI=1S/C13H19BrN2OS2/c1-9(2)16-7-10(14)5-12(16)13(17)15-6-11-8-18-3-4-19-11/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,15,17)
InChIKeyCQGQQCXSJLISAM-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.41
Rot. Bonds4

About 4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 115687010) has the molecular formula C13H19BrN2OS2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID115687010
Molecular FormulaC13H19BrN2OS2
Molecular Weight363.35 g/mol
Exact Mass362.01
IUPAC Name4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCC1CSCCS1
InChIInChI=1S/C13H19BrN2OS2/c1-9(2)16-7-10(14)5-12(16)13(17)15-6-11-8-18-3-4-19-11/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,15,17)
InChIKeyCQGQQCXSJLISAM-UHFFFAOYSA-N
XLogP3.41
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide (CID 115687010) is 4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Br)cc1C(=O)NCC1CSCCS1.
What is the InChIKey of 4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is CQGQQCXSJLISAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS2/c1-9(2)16-7-10(14)5-12(16)13(17)15-6-11-8-18-3-4-19-11/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,15,17).
What are the key properties of 4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 363.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 115687010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).