2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide

C15H16N5O3S+ — CID 4615529

IUPAC2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide
SMILESCn1c(NC(=O)CSc2[nH]c3ccccc3[nH+]2)cc(=O)n(C)c1=O
InChIInChI=1S/C15H15N5O3S/c1-19-11(7-13(22)20(2)15(19)23)18-12(21)8-24-14-16-9-5-3-4-6-10(9)17-14/h3-7H,8H2,1-2H3,(H,16,17)(H,18,21)/p+1
InChIKeyQJQAZZVCKHJFHZ-UHFFFAOYSA-O
MW346.39 g/mol
LogP0.11
Rot. Bonds4

About 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide

2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide (PubChem CID 4615529) has the molecular formula C15H16N5O3S+ and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide
PubChem CID4615529
Molecular FormulaC15H16N5O3S+
Molecular Weight346.39 g/mol
Exact Mass346.10
IUPAC Name2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide
SMILESCn1c(NC(=O)CSc2[nH]c3ccccc3[nH+]2)cc(=O)n(C)c1=O
InChIInChI=1S/C15H15N5O3S/c1-19-11(7-13(22)20(2)15(19)23)18-12(21)8-24-14-16-9-5-3-4-6-10(9)17-14/h3-7H,8H2,1-2H3,(H,16,17)(H,18,21)/p+1
InChIKeyQJQAZZVCKHJFHZ-UHFFFAOYSA-O
XLogP0.11
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6405481
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135441869
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1409074
1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea
CID 3647540
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 4661214
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135468829
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide
CID 5057991
N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 4746339
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-quinolin-8-ylsulfanylacetamide
CID 23790592
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-4-phenylbutanamide
CID 2148511
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide
CID 5174082
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate
CID 23907176

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide?
The IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide (CID 4615529) is 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide?
The canonical SMILES for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide is Cn1c(NC(=O)CSc2[nH]c3ccccc3[nH+]2)cc(=O)n(C)c1=O.
What is the InChIKey of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide?
The InChIKey is QJQAZZVCKHJFHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N5O3S/c1-19-11(7-13(22)20(2)15(19)23)18-12(21)8-24-14-16-9-5-3-4-6-10(9)17-14/h3-7H,8H2,1-2H3,(H,16,17)(H,18,21)/p+1.
What are the key properties of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide?
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide has a molecular weight of 346.39 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide is sourced from PubChem (CID 4615529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).