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

C22H20N4O2S — CID 21154625

IUPAC1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea
SMILESCc1ccc(SNC(=O)Nc2ccc(OCc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C22H20N4O2S/c1-15-6-12-18(13-7-15)29-26-22(27)23-16-8-10-17(11-9-16)28-14-21-24-19-4-2-3-5-20(19)25-21/h2-13H,14H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyHKAQUTDNIDXPDN-UHFFFAOYSA-N
MW404.50 g/mol
LogP5.28
Rot. Bonds6

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

1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea (PubChem CID 21154625) 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-methylphenyl)sulfanylurea.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea
PubChem CID21154625
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea
SMILESCc1ccc(SNC(=O)Nc2ccc(OCc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C22H20N4O2S/c1-15-6-12-18(13-7-15)29-26-22(27)23-16-8-10-17(11-9-16)28-14-21-24-19-4-2-3-5-20(19)25-21/h2-13H,14H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyHKAQUTDNIDXPDN-UHFFFAOYSA-N
XLogP5.28
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.28
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-chlorophenyl)sulfanylurea
CID 21154618
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea
CID 21154631
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
CID 3069269
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(4-ethoxyphenyl)urea
CID 50825327
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
1-(1H-benzimidazol-2-ylamino)-3-(4-methylphenyl)urea
CID 27165351
1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea
CID 123158450
3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529010
2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 10791039
2-[[4-(2-pyridin-3-ylphenyl)phenoxy]methyl]-1H-benzimidazole
CID 44600083
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-(4-methylphenyl)sulfanylurea?
The IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea (CID 21154625) is 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea is Cc1ccc(SNC(=O)Nc2ccc(OCc3nc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea?
The InChIKey is HKAQUTDNIDXPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-6-12-18(13-7-15)29-26-22(27)23-16-8-10-17(11-9-16)28-14-21-24-19-4-2-3-5-20(19)25-21/h2-13H,14H2,1H3,(H,24,25)(H2,23,26,27).
What are the key properties of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea?
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea has a molecular weight of 404.50 g/mol, XLogP of 5.28, 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-methylphenyl)sulfanylurea is sourced from PubChem (CID 21154625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).