1,3-bis(1H-benzimidazol-2-ylmethyl)urea

C17H16N6O — CID 71727536

IUPAC1,3-bis(1H-benzimidazol-2-ylmethyl)urea
SMILESO=C(NCc1nc2ccccc2[nH]1)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N6O/c24-17(18-9-15-20-11-5-1-2-6-12(11)21-15)19-10-16-22-13-7-3-4-8-14(13)23-16/h1-8H,9-10H2,(H,20,21)(H,22,23)(H2,18,19,24)
InChIKeyLJBNBKSCXAYOKX-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.44
Rot. Bonds4

About 1,3-bis(1H-benzimidazol-2-ylmethyl)urea

1,3-bis(1H-benzimidazol-2-ylmethyl)urea (PubChem CID 71727536) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 1,3-bis(1H-benzimidazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1,3-bis(1H-benzimidazol-2-ylmethyl)urea
PubChem CID71727536
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name1,3-bis(1H-benzimidazol-2-ylmethyl)urea
SMILESO=C(NCc1nc2ccccc2[nH]1)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N6O/c24-17(18-9-15-20-11-5-1-2-6-12(11)21-15)19-10-16-22-13-7-3-4-8-14(13)23-16/h1-8H,9-10H2,(H,20,21)(H,22,23)(H2,18,19,24)
InChIKeyLJBNBKSCXAYOKX-UHFFFAOYSA-N
XLogP2.44
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1H-benzimidazol-2-ylmethyl)urea?
The IUPAC name of 1,3-bis(1H-benzimidazol-2-ylmethyl)urea (CID 71727536) is 1,3-bis(1H-benzimidazol-2-ylmethyl)urea.
What is the SMILES notation for 1,3-bis(1H-benzimidazol-2-ylmethyl)urea?
The canonical SMILES for 1,3-bis(1H-benzimidazol-2-ylmethyl)urea is O=C(NCc1nc2ccccc2[nH]1)NCc1nc2ccccc2[nH]1.
What is the InChIKey of 1,3-bis(1H-benzimidazol-2-ylmethyl)urea?
The InChIKey is LJBNBKSCXAYOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c24-17(18-9-15-20-11-5-1-2-6-12(11)21-15)19-10-16-22-13-7-3-4-8-14(13)23-16/h1-8H,9-10H2,(H,20,21)(H,22,23)(H2,18,19,24).
What are the key properties of 1,3-bis(1H-benzimidazol-2-ylmethyl)urea?
1,3-bis(1H-benzimidazol-2-ylmethyl)urea has a molecular weight of 320.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1H-benzimidazol-2-ylmethyl)urea is sourced from PubChem (CID 71727536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).