2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium

C15H15N5S+2 — CID 4226830

IUPAC2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium
SMILESCc1ccc2[nH+]c(SCc3c[n+]4cccnc4[nH]3)[nH]c2c1
InChIInChI=1S/C15H13N5S/c1-10-3-4-12-13(7-10)19-15(18-12)21-9-11-8-20-6-2-5-16-14(20)17-11/h2-8H,9H2,1H3,(H,18,19)/p+2
InChIKeyMPEREQDBVOMSQV-UHFFFAOYSA-P
MW297.39 g/mol
LogP2.04
Rot. Bonds3

About 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium

2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium (PubChem CID 4226830) has the molecular formula C15H15N5S+2 and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium
PubChem CID4226830
Molecular FormulaC15H15N5S+2
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium
SMILESCc1ccc2[nH+]c(SCc3c[n+]4cccnc4[nH]3)[nH]c2c1
InChIInChI=1S/C15H13N5S/c1-10-3-4-12-13(7-10)19-15(18-12)21-9-11-8-20-6-2-5-16-14(20)17-11/h2-8H,9H2,1H3,(H,18,19)/p+2
InChIKeyMPEREQDBVOMSQV-UHFFFAOYSA-P
XLogP2.04
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 4226828
2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium
CID 4196774
6-methyl-2-methylsulfanyl-1H-benzimidazol-3-ium
CID 4746504
N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 4746339
2-[(2,5-dimethylphenyl)sulfanylmethyl]pyridine
CID 52562461
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine;hydrochloride
CID 126477669
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2172545
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine
CID 501245
6-methyl-3-(3-nitroso-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indol-2-ol
CID 135878293
3-methyl-5H-phenanthridin-6-one
CID 59877971
6-(pyridin-2-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione
CID 645005
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium (CID 4226830) is 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium is Cc1ccc2[nH+]c(SCc3c[n+]4cccnc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium?
The InChIKey is MPEREQDBVOMSQV-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H13N5S/c1-10-3-4-12-13(7-10)19-15(18-12)21-9-11-8-20-6-2-5-16-14(20)17-11/h2-8H,9H2,1H3,(H,18,19)/p+2.
What are the key properties of 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium?
2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium has a molecular weight of 297.39 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]-1H-imidazo[1,2-a]pyrimidin-4-ium is sourced from PubChem (CID 4226830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).