1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea

C21H28N2O2S — CID 100655920

IUPAC1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
SMILESCCOc1ccc(NC(=S)N[C@@H](CC(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H28N2O2S/c1-5-25-19-12-8-17(9-13-19)22-21(26)23-20(14-15(2)3)16-6-10-18(24-4)11-7-16/h6-13,15,20H,5,14H2,1-4H3,(H2,22,23,26)/t20-/m0/s1
InChIKeyLESVYKWYBUKHHT-FQEVSTJZSA-N
MW372.53 g/mol
LogP5.17
Rot. Bonds8

About 1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea

1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea (PubChem CID 100655920) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
PubChem CID100655920
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
SMILESCCOc1ccc(NC(=S)N[C@@H](CC(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H28N2O2S/c1-5-25-19-12-8-17(9-13-19)22-21(26)23-20(14-15(2)3)16-6-10-18(24-4)11-7-16/h6-13,15,20H,5,14H2,1-4H3,(H2,22,23,26)/t20-/m0/s1
InChIKeyLESVYKWYBUKHHT-FQEVSTJZSA-N
XLogP5.17
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.17
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-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656058
1-(4-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655735
1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215662
1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215676
1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656269
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
CID 133215619
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
1-(3-ethoxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 133215686

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea (CID 100655920) is 1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea is CCOc1ccc(NC(=S)N[C@@H](CC(C)C)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The InChIKey is LESVYKWYBUKHHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-5-25-19-12-8-17(9-13-19)22-21(26)23-20(14-15(2)3)16-6-10-18(24-4)11-7-16/h6-13,15,20H,5,14H2,1-4H3,(H2,22,23,26)/t20-/m0/s1.
What are the key properties of 1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea has a molecular weight of 372.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea is sourced from PubChem (CID 100655920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).