[3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate

C19H18BrN3O3S2 — CID 59671736

IUPAC[3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(C2(c3cccc(Br)c3)NC(=S)N3CCCN=C32)c1
InChIInChI=1S/C19H18BrN3O3S2/c1-28(24,25)26-16-8-3-6-14(12-16)19(13-5-2-7-15(20)11-13)17-21-9-4-10-23(17)18(27)22-19/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,27)
InChIKeySMTKMDNJRULQKF-UHFFFAOYSA-N
MW480.41 g/mol
LogP3.02
Rot. Bonds4

About [3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate

[3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate (PubChem CID 59671736) has the molecular formula C19H18BrN3O3S2 and a molecular weight of 480.41 g/mol. Its IUPAC name is [3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
PubChem CID59671736
Molecular FormulaC19H18BrN3O3S2
Molecular Weight480.41 g/mol
Exact Mass479.00
IUPAC Name[3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(C2(c3cccc(Br)c3)NC(=S)N3CCCN=C32)c1
InChIInChI=1S/C19H18BrN3O3S2/c1-28(24,25)26-16-8-3-6-14(12-16)19(13-5-2-7-15(20)11-13)17-21-9-4-10-23(17)18(27)22-19/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,27)
InChIKeySMTKMDNJRULQKF-UHFFFAOYSA-N
XLogP3.02
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
The IUPAC name of [3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate (CID 59671736) is [3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
The canonical SMILES for [3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(C2(c3cccc(Br)c3)NC(=S)N3CCCN=C32)c1.
What is the InChIKey of [3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
The InChIKey is SMTKMDNJRULQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S2/c1-28(24,25)26-16-8-3-6-14(12-16)19(13-5-2-7-15(20)11-13)17-21-9-4-10-23(17)18(27)22-19/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,27).
What are the key properties of [3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
[3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate has a molecular weight of 480.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate is sourced from PubChem (CID 59671736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).