1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea

C21H25N3OS — CID 23821632

IUPAC1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)N(CCC#N)c1ccccc1OC
InChIInChI=1S/C21H25N3OS/c1-4-16-10-8-11-17(5-2)20(16)23-21(26)24(15-9-14-22)18-12-6-7-13-19(18)25-3/h6-8,10-13H,4-5,9,15H2,1-3H3,(H,23,26)
InChIKeyRVERHHYAIHCUAR-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.94
Rot. Bonds7

About 1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea

1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea (PubChem CID 23821632) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea
PubChem CID23821632
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)N(CCC#N)c1ccccc1OC
InChIInChI=1S/C21H25N3OS/c1-4-16-10-8-11-17(5-2)20(16)23-21(26)24(15-9-14-22)18-12-6-7-13-19(18)25-3/h6-8,10-13H,4-5,9,15H2,1-3H3,(H,23,26)
InChIKeyRVERHHYAIHCUAR-UHFFFAOYSA-N
XLogP4.94
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(2-hydroxyethyl)-2-methoxyanilino]propanenitrile
CID 156774848
2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253601
[2-[acetyl(2-cyanoethyl)amino]phenyl] acetate
CID 12885898
3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile
CID 65487029
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2,6-diethylphenyl)acetamide
CID 2671816
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 29199994
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7754877
1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-3-methylthiourea
CID 8679384
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 19175490
3-(N-acetyl-2-methoxyanilino)-N-(2-ethylphenyl)propanamide
CID 113128790
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 8786837
2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
CID 8513137

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea (CID 23821632) is 1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea is CCc1cccc(CC)c1NC(=S)N(CCC#N)c1ccccc1OC.
What is the InChIKey of 1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea?
The InChIKey is RVERHHYAIHCUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-4-16-10-8-11-17(5-2)20(16)23-21(26)24(15-9-14-22)18-12-6-7-13-19(18)25-3/h6-8,10-13H,4-5,9,15H2,1-3H3,(H,23,26).
What are the key properties of 1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea?
1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea has a molecular weight of 367.52 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 23821632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).