1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea

C27H22N4O2S — CID 21154631

IUPAC1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea
SMILESO=C(NSc1ccccc1-c1ccccc1)Nc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H22N4O2S/c32-27(31-34-25-13-7-4-10-22(25)19-8-2-1-3-9-19)28-20-14-16-21(17-15-20)33-18-26-29-23-11-5-6-12-24(23)30-26/h1-17H,18H2,(H,29,30)(H2,28,31,32)
InChIKeyHRHALBZJGDYBGZ-UHFFFAOYSA-N
MW466.57 g/mol
LogP6.64
Rot. Bonds7

About 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea

1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea (PubChem CID 21154631) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea
PubChem CID21154631
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea
SMILESO=C(NSc1ccccc1-c1ccccc1)Nc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H22N4O2S/c32-27(31-34-25-13-7-4-10-22(25)19-8-2-1-3-9-19)28-20-14-16-21(17-15-20)33-18-26-29-23-11-5-6-12-24(23)30-26/h1-17H,18H2,(H,29,30)(H2,28,31,32)
InChIKeyHRHALBZJGDYBGZ-UHFFFAOYSA-N
XLogP6.64
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea
CID 21154625
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea
CID 21154618
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
CID 3069269
2-[[4-(2-pyridin-3-ylphenyl)phenoxy]methyl]-1H-benzimidazole
CID 44600083
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(4-ethoxyphenyl)urea
CID 50825327
(E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 58740567
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)propanamide
CID 762694
4-(1H-benzimidazol-2-ylmethoxy)-N-[(E)-furan-2-ylmethylideneamino]benzamide;molecular hydrogen
CID 172924111
1H-benzimidazol-2-ylmethyl (2R)-2-hydroxy-2-phenylacetate
CID 54117678
1H-benzimidazol-2-ylmethyl N-(hydroxymethyl)carbamate;yttrium
CID 171659142
ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate
CID 46382279

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea?
The IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea (CID 21154631) is 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea is O=C(NSc1ccccc1-c1ccccc1)Nc1ccc(OCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea?
The InChIKey is HRHALBZJGDYBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c32-27(31-34-25-13-7-4-10-22(25)19-8-2-1-3-9-19)28-20-14-16-21(17-15-20)33-18-26-29-23-11-5-6-12-24(23)30-26/h1-17H,18H2,(H,29,30)(H2,28,31,32).
What are the key properties of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea?
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea has a molecular weight of 466.57 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea is sourced from PubChem (CID 21154631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).