3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one

C12H15N3OS — CID 166655368

IUPAC3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(SNC3(C)CC3)cc21
InChIInChI=1S/C12H15N3OS/c1-12(5-6-12)14-17-8-3-4-9-10(7-8)15(2)11(16)13-9/h3-4,7,14H,5-6H2,1-2H3,(H,13,16)
InChIKeyHNRCYCLJJDXXLI-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.02
Rot. Bonds3

About 3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one

3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one (PubChem CID 166655368) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one
PubChem CID166655368
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(SNC3(C)CC3)cc21
InChIInChI=1S/C12H15N3OS/c1-12(5-6-12)14-17-8-3-4-9-10(7-8)15(2)11(16)13-9/h3-4,7,14H,5-6H2,1-2H3,(H,13,16)
InChIKeyHNRCYCLJJDXXLI-UHFFFAOYSA-N
XLogP2.02
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one?
The IUPAC name of 3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one (CID 166655368) is 3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2ccc(SNC3(C)CC3)cc21.
What is the InChIKey of 3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one?
The InChIKey is HNRCYCLJJDXXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-12(5-6-12)14-17-8-3-4-9-10(7-8)15(2)11(16)13-9/h3-4,7,14H,5-6H2,1-2H3,(H,13,16).
What are the key properties of 3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one?
3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one has a molecular weight of 249.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one is sourced from PubChem (CID 166655368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).