1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea

C16H16N5O2S+ — CID 3647540

IUPAC1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea
SMILESO=C(CSc1[nH]c2ccccc2[nH+]1)NNC(=O)Nc1ccccc1
InChIInChI=1S/C16H15N5O2S/c22-14(20-21-15(23)17-11-6-2-1-3-7-11)10-24-16-18-12-8-4-5-9-13(12)19-16/h1-9H,10H2,(H,18,19)(H,20,22)(H2,17,21,23)/p+1
InChIKeyYYQZRNYBVKWQBF-UHFFFAOYSA-O
MW342.40 g/mol
LogP1.93
Rot. Bonds4

About 1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea

1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea (PubChem CID 3647540) has the molecular formula C16H16N5O2S+ and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea
PubChem CID3647540
Molecular FormulaC16H16N5O2S+
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea
SMILESO=C(CSc1[nH]c2ccccc2[nH+]1)NNC(=O)Nc1ccccc1
InChIInChI=1S/C16H15N5O2S/c22-14(20-21-15(23)17-11-6-2-1-3-7-11)10-24-16-18-12-8-4-5-9-13(12)19-16/h1-9H,10H2,(H,18,19)(H,20,22)(H2,17,21,23)/p+1
InChIKeyYYQZRNYBVKWQBF-UHFFFAOYSA-O
XLogP1.93
TPSA100.16 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide
CID 5174082
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 4661214
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide
CID 4615529
1-[[9-oxo-9-[2-(phenylcarbamoyl)hydrazinyl]nonanoyl]amino]-3-phenylurea
CID 3123939
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide
CID 5057991
1-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylurea
CID 5058781
[4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide
CID 2172563
1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea
CID 110189538
1-(octanoylamino)-3-phenylurea
CID 5130887
2-[2-[2-[(3,5-dichlorophenyl)carbamoyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 2822664
1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 4653741
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea?
The IUPAC name of 1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea (CID 3647540) is 1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea is O=C(CSc1[nH]c2ccccc2[nH+]1)NNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea?
The InChIKey is YYQZRNYBVKWQBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15N5O2S/c22-14(20-21-15(23)17-11-6-2-1-3-7-11)10-24-16-18-12-8-4-5-9-13(12)19-16/h1-9H,10H2,(H,18,19)(H,20,22)(H2,17,21,23)/p+1.
What are the key properties of 1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea?
1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea has a molecular weight of 342.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea is sourced from PubChem (CID 3647540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).