1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea

C13H18N4O — CID 102320538

IUPAC1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea
SMILESCc1ccc2nc(NC(=O)NC(C)(C)C)[nH]c2c1
InChIInChI=1S/C13H18N4O/c1-8-5-6-9-10(7-8)15-11(14-9)16-12(18)17-13(2,3)4/h5-7H,1-4H3,(H3,14,15,16,17,18)
InChIKeyYTAFOHIXECEMMJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.79
Rot. Bonds1

About 1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea

1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea (PubChem CID 102320538) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea
PubChem CID102320538
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea
SMILESCc1ccc2nc(NC(=O)NC(C)(C)C)[nH]c2c1
InChIInChI=1S/C13H18N4O/c1-8-5-6-9-10(7-8)15-11(14-9)16-12(18)17-13(2,3)4/h5-7H,1-4H3,(H3,14,15,16,17,18)
InChIKeyYTAFOHIXECEMMJ-UHFFFAOYSA-N
XLogP2.79
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea (CID 102320538) is 1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea is Cc1ccc2nc(NC(=O)NC(C)(C)C)[nH]c2c1.
What is the InChIKey of 1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea?
The InChIKey is YTAFOHIXECEMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-8-5-6-9-10(7-8)15-11(14-9)16-12(18)17-13(2,3)4/h5-7H,1-4H3,(H3,14,15,16,17,18).
What are the key properties of 1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea?
1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea has a molecular weight of 246.31 g/mol, XLogP of 2.79, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea is sourced from PubChem (CID 102320538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).