1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea

C20H23N5OS — CID 40696855

IUPAC1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea
SMILESCCc1nc2ccccc2n1CC(=O)NNC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C20H23N5OS/c1-4-18-22-16-7-5-6-8-17(16)25(18)12-19(26)23-24-20(27)21-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H,23,26)(H2,21,24,27)
InChIKeyMZMYYRZQTIRNIM-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.23
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea

1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea (PubChem CID 40696855) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea
PubChem CID40696855
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea
SMILESCCc1nc2ccccc2n1CC(=O)NNC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C20H23N5OS/c1-4-18-22-16-7-5-6-8-17(16)25(18)12-19(26)23-24-20(27)21-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H,23,26)(H2,21,24,27)
InChIKeyMZMYYRZQTIRNIM-UHFFFAOYSA-N
XLogP3.23
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[2-(3,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]butanamide
CID 17028988
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CID 4789521
2-[2-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 17032560
(2R)-N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-2-methyl-3-methylsulfanylpropanehydrazide
CID 99805786
2-(2-ethylbenzimidazol-1-yl)-N-(4-fluoro-2-methylphenyl)acetamide
CID 26286960
N-(4-ethoxyphenyl)-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 3460449
2-(2-ethylbenzimidazol-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 27335104
2-(2-ethylbenzimidazol-1-yl)-N-(2-methylbutan-2-yl)acetamide
CID 115572979
N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 167978506
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 17032658
2-(2-ethylbenzimidazol-1-yl)-N-(2-methoxyphenyl)acetamide
CID 5023490
2-(2-ethylbenzimidazol-1-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 46674253

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea (CID 40696855) is 1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea is CCc1nc2ccccc2n1CC(=O)NNC(=S)Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea?
The InChIKey is MZMYYRZQTIRNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-4-18-22-16-7-5-6-8-17(16)25(18)12-19(26)23-24-20(27)21-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H,23,26)(H2,21,24,27).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea?
1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea has a molecular weight of 381.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 40696855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).