1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea

C13H16N4O — CID 108914401

IUPAC1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea
SMILESCC/C(C)=C/NC(=O)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H16N4O/c1-3-9(2)7-14-13(18)17-10-4-5-11-12(6-10)16-8-15-11/h4-8H,3H2,1-2H3,(H,15,16)(H2,14,17,18)/b9-7+
InChIKeyNBKYLQFOMWUYCM-VQHVLOKHSA-N
MW244.30 g/mol
LogP3.00
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea

1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea (PubChem CID 108914401) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea
PubChem CID108914401
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea
SMILESCC/C(C)=C/NC(=O)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H16N4O/c1-3-9(2)7-14-13(18)17-10-4-5-11-12(6-10)16-8-15-11/h4-8H,3H2,1-2H3,(H,15,16)(H2,14,17,18)/b9-7+
InChIKeyNBKYLQFOMWUYCM-VQHVLOKHSA-N
XLogP3.00
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea (CID 108914401) is 1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea is CC/C(C)=C/NC(=O)Nc1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea?
The InChIKey is NBKYLQFOMWUYCM-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H16N4O/c1-3-9(2)7-14-13(18)17-10-4-5-11-12(6-10)16-8-15-11/h4-8H,3H2,1-2H3,(H,15,16)(H2,14,17,18)/b9-7+.
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea?
1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea has a molecular weight of 244.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea is sourced from PubChem (CID 108914401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).