1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea

C22H23N3S — CID 5044725

IUPAC1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCCc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccccn2)cc1
InChIInChI=1S/C22H23N3S/c1-2-18-11-13-20(14-12-18)24-22(26)25(16-19-8-4-3-5-9-19)17-21-10-6-7-15-23-21/h3-15H,2,16-17H2,1H3,(H,24,26)
InChIKeyINWBQGWULWZBFO-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.04
Rot. Bonds6

About 1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea

1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 5044725) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID5044725
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC Name1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCCc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccccn2)cc1
InChIInChI=1S/C22H23N3S/c1-2-18-11-13-20(14-12-18)24-22(26)25(16-19-8-4-3-5-9-19)17-21-10-6-7-15-23-21/h3-15H,2,16-17H2,1H3,(H,24,26)
InChIKeyINWBQGWULWZBFO-UHFFFAOYSA-N
XLogP5.04
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea (CID 5044725) is 1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea is CCc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccccn2)cc1.
What is the InChIKey of 1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is INWBQGWULWZBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S/c1-2-18-11-13-20(14-12-18)24-22(26)25(16-19-8-4-3-5-9-19)17-21-10-6-7-15-23-21/h3-15H,2,16-17H2,1H3,(H,24,26).
What are the key properties of 1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 361.51 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 5044725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).