1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea

C22H20N4O2S — CID 3069269

IUPAC1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(OCc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C22H20N4O2S/c1-27-17-10-6-15(7-11-17)23-22(29)24-16-8-12-18(13-9-16)28-14-21-25-19-4-2-3-5-20(19)26-21/h2-13H,14H2,1H3,(H,25,26)(H2,23,24,29)
InChIKeyQGWJERVEGWDKRY-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.96
Rot. Bonds6

About 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea

1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 3069269) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
PubChem CID3069269
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(OCc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C22H20N4O2S/c1-27-17-10-6-15(7-11-17)23-22(29)24-16-8-12-18(13-9-16)28-14-21-25-19-4-2-3-5-20(19)26-21/h2-13H,14H2,1H3,(H,25,26)(H2,23,24,29)
InChIKeyQGWJERVEGWDKRY-UHFFFAOYSA-N
XLogP4.96
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 13196132
1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea
CID 134465955
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea
CID 21154625
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea
CID 3869629
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea
CID 21154618
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea
CID 21154631
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 19167078
1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea
CID 172640632
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(4-ethoxyphenyl)urea
CID 50825327
4-[(6-methoxy-1H-benzimidazol-2-yl)methoxy]aniline
CID 65017728
1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea
CID 2488329

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea (CID 3069269) is 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc(OCc3nc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is QGWJERVEGWDKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-27-17-10-6-15(7-11-17)23-22(29)24-16-8-12-18(13-9-16)28-14-21-25-19-4-2-3-5-20(19)26-21/h2-13H,14H2,1H3,(H,25,26)(H2,23,24,29).
What are the key properties of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea?
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 404.50 g/mol, XLogP of 4.96, 6 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-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 3069269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).