[(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea

C16H14ClN5O — CID 71594369

IUPAC[(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea
SMILESC/C(=N/NC(N)=O)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C16H14ClN5O/c1-9(21-22-16(18)23)11-4-7-13-14(8-11)20-15(19-13)10-2-5-12(17)6-3-10/h2-8H,1H3,(H,19,20)(H3,18,22,23)/b21-9-
InChIKeyQRQICLBFHUPWBP-NKVSQWTQSA-N
MW327.78 g/mol
LogP3.28
Rot. Bonds3

About [(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea

[(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea (PubChem CID 71594369) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is [(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea
PubChem CID71594369
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name[(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea
SMILESC/C(=N/NC(N)=O)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C16H14ClN5O/c1-9(21-22-16(18)23)11-4-7-13-14(8-11)20-15(19-13)10-2-5-12(17)6-3-10/h2-8H,1H3,(H,19,20)(H3,18,22,23)/b21-9-
InChIKeyQRQICLBFHUPWBP-NKVSQWTQSA-N
XLogP3.28
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea?
The IUPAC name of [(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea (CID 71594369) is [(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea.
What is the SMILES notation for [(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea?
The canonical SMILES for [(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea is C/C(=N/NC(N)=O)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1.
What is the InChIKey of [(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea?
The InChIKey is QRQICLBFHUPWBP-NKVSQWTQSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-9(21-22-16(18)23)11-4-7-13-14(8-11)20-15(19-13)10-2-5-12(17)6-3-10/h2-8H,1H3,(H,19,20)(H3,18,22,23)/b21-9-.
What are the key properties of [(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea?
[(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea has a molecular weight of 327.78 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea is sourced from PubChem (CID 71594369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).