1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea

C24H24N4OS — CID 3869629

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCc2nc3ccccc3[nH]2)Cc2ccccc2)cc1
InChIInChI=1S/C24H24N4OS/c1-29-20-13-11-19(12-14-20)25-24(30)28(17-18-7-3-2-4-8-18)16-15-23-26-21-9-5-6-10-22(21)27-23/h2-14H,15-17H2,1H3,(H,25,30)(H,26,27)
InChIKeyGITAELKQNXFQKB-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.01
Rot. Bonds7

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea

1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea (PubChem CID 3869629) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea
PubChem CID3869629
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCc2nc3ccccc3[nH]2)Cc2ccccc2)cc1
InChIInChI=1S/C24H24N4OS/c1-29-20-13-11-19(12-14-20)25-24(30)28(17-18-7-3-2-4-8-18)16-15-23-26-21-9-5-6-10-22(21)27-23/h2-14H,15-17H2,1H3,(H,25,30)(H,26,27)
InChIKeyGITAELKQNXFQKB-UHFFFAOYSA-N
XLogP5.01
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-1-benzyl-3-phenylthiourea
CID 3789743
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3224022
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 13196132
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea
CID 1454622
1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
CID 1454772
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
CID 3069269
4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid
CID 22300931
3-(3-acetylphenyl)-1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzylurea
CID 1454656
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea
CID 45076351
1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea
CID 7967857
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(3-methoxyphenyl)acetamide
CID 46290554

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea (CID 3869629) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N(CCc2nc3ccccc3[nH]2)Cc2ccccc2)cc1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea?
The InChIKey is GITAELKQNXFQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-29-20-13-11-19(12-14-20)25-24(30)28(17-18-7-3-2-4-8-18)16-15-23-26-21-9-5-6-10-22(21)27-23/h2-14H,15-17H2,1H3,(H,25,30)(H,26,27).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea?
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea has a molecular weight of 416.55 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 3869629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).