1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea

C24H26N2OS — CID 43077073

IUPAC1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
SMILESCCc1ccc(NC(=S)NCc2ccc(COCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H26N2OS/c1-2-19-12-14-23(15-13-19)26-24(28)25-16-20-8-10-22(11-9-20)18-27-17-21-6-4-3-5-7-21/h3-15H,2,16-18H2,1H3,(H2,25,26,28)
InChIKeyBKKORHWHAOJFDA-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.45
Rot. Bonds8

About 1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea

1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea (PubChem CID 43077073) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
PubChem CID43077073
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
SMILESCCc1ccc(NC(=S)NCc2ccc(COCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H26N2OS/c1-2-19-12-14-23(15-13-19)26-24(28)25-16-20-8-10-22(11-9-20)18-27-17-21-6-4-3-5-7-21/h3-15H,2,16-18H2,1H3,(H2,25,26,28)
InChIKeyBKKORHWHAOJFDA-UHFFFAOYSA-N
XLogP5.45
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-(3,5-dimethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077075
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077085
1-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-ethyl-4-(phenylmethoxymethyl)benzene
CID 123410479
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
1-(4-ethylphenyl)-3-(furan-3-ylmethyl)thiourea
CID 58752896
1-(4-ethylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684445
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea (CID 43077073) is 1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea is CCc1ccc(NC(=S)NCc2ccc(COCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
The InChIKey is BKKORHWHAOJFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-2-19-12-14-23(15-13-19)26-24(28)25-16-20-8-10-22(11-9-20)18-27-17-21-6-4-3-5-7-21/h3-15H,2,16-18H2,1H3,(H2,25,26,28).
What are the key properties of 1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea has a molecular weight of 390.55 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 43077073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).