2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium

C13H11ClN3S+ — CID 4196774

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium
SMILESClc1ccc(SCc2c[n+]3cccnc3[nH]2)cc1
InChIInChI=1S/C13H10ClN3S/c14-10-2-4-12(5-3-10)18-9-11-8-17-7-1-6-15-13(17)16-11/h1-8H,9H2/p+1
InChIKeyCZXPVQYPVHIIPS-UHFFFAOYSA-O
MW276.77 g/mol
LogP3.09
Rot. Bonds3

About 2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium

2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium (PubChem CID 4196774) has the molecular formula C13H11ClN3S+ and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium
PubChem CID4196774
Molecular FormulaC13H11ClN3S+
Molecular Weight276.77 g/mol
Exact Mass276.04
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium
SMILESClc1ccc(SCc2c[n+]3cccnc3[nH]2)cc1
InChIInChI=1S/C13H10ClN3S/c14-10-2-4-12(5-3-10)18-9-11-8-17-7-1-6-15-13(17)16-11/h1-8H,9H2/p+1
InChIKeyCZXPVQYPVHIIPS-UHFFFAOYSA-O
XLogP3.09
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium (CID 4196774) is 2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium is Clc1ccc(SCc2c[n+]3cccnc3[nH]2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium?
The InChIKey is CZXPVQYPVHIIPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10ClN3S/c14-10-2-4-12(5-3-10)18-9-11-8-17-7-1-6-15-13(17)16-11/h1-8H,9H2/p+1.
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium?
2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium has a molecular weight of 276.77 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium is sourced from PubChem (CID 4196774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).