1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea

C21H28N2O3S — CID 100743405

IUPAC1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)N[C@H](C)c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C21H28N2O3S/c1-5-24-18-10-8-9-17(14-18)23-21(27)22-15(4)16-11-12-19(25-6-2)20(13-16)26-7-3/h8-15H,5-7H2,1-4H3,(H2,22,23,27)/t15-/m1/s1
InChIKeySXOPPMCIRYDCRY-OAHLLOKOSA-N
MW388.53 g/mol
LogP4.93
Rot. Bonds9

About 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea

1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea (PubChem CID 100743405) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea
PubChem CID100743405
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)N[C@H](C)c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C21H28N2O3S/c1-5-24-18-10-8-9-17(14-18)23-21(27)22-15(4)16-11-12-19(25-6-2)20(13-16)26-7-3/h8-15H,5-7H2,1-4H3,(H2,22,23,27)/t15-/m1/s1
InChIKeySXOPPMCIRYDCRY-OAHLLOKOSA-N
XLogP4.93
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 92524501
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100742977
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626
1-(3-ethoxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 7775056
1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215662
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743113
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743634
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100743746

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea (CID 100743405) is 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea is CCOc1cccc(NC(=S)N[C@H](C)c2ccc(OCC)c(OCC)c2)c1.
What is the InChIKey of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea?
The InChIKey is SXOPPMCIRYDCRY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-5-24-18-10-8-9-17(14-18)23-21(27)22-15(4)16-11-12-19(25-6-2)20(13-16)26-7-3/h8-15H,5-7H2,1-4H3,(H2,22,23,27)/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea?
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea has a molecular weight of 388.53 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea is sourced from PubChem (CID 100743405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).