1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea

C20H26N2OS — CID 100653732

IUPAC1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
SMILESCCOc1ccccc1NC(=S)N[C@@H](CC(C)C)c1ccccc1
InChIInChI=1S/C20H26N2OS/c1-4-23-19-13-9-8-12-17(19)21-20(24)22-18(14-15(2)3)16-10-6-5-7-11-16/h5-13,15,18H,4,14H2,1-3H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyNYTGFGFSRTUTRU-SFHVURJKSA-N
MW342.51 g/mol
LogP5.16
Rot. Bonds7

About 1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea

1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea (PubChem CID 100653732) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
PubChem CID100653732
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
SMILESCCOc1ccccc1NC(=S)N[C@@H](CC(C)C)c1ccccc1
InChIInChI=1S/C20H26N2OS/c1-4-23-19-13-9-8-12-17(19)21-20(24)22-18(14-15(2)3)16-10-6-5-7-11-16/h5-13,15,18H,4,14H2,1-3H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyNYTGFGFSRTUTRU-SFHVURJKSA-N
XLogP5.16
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 55.16
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-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 92693799
1-(2-ethoxyphenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512967
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
1-(2-ethoxyphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215505
1-(2-ethoxyphenyl)-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133207092
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100733626
1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea
CID 133215604
2-[(2-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182753
1-(2-ethoxyphenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706087
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100732266
1-benzhydryl-3-(2-ethoxyphenyl)urea
CID 108867539

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea (CID 100653732) is 1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea is CCOc1ccccc1NC(=S)N[C@@H](CC(C)C)c1ccccc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
The InChIKey is NYTGFGFSRTUTRU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-4-23-19-13-9-8-12-17(19)21-20(24)22-18(14-15(2)3)16-10-6-5-7-11-16/h5-13,15,18H,4,14H2,1-3H3,(H2,21,22,24)/t18-/m0/s1.
What are the key properties of 1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea has a molecular weight of 342.51 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea is sourced from PubChem (CID 100653732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).