1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea

C25H36N2O2S — CID 40625227

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea
SMILESCCOc1ccc(CCNC(=S)N[C@H](CC)c2ccc(C(C)C)cc2)cc1OCC
InChIInChI=1S/C25H36N2O2S/c1-6-22(21-12-10-20(11-13-21)18(4)5)27-25(30)26-16-15-19-9-14-23(28-7-2)24(17-19)29-8-3/h9-14,17-18,22H,6-8,15-16H2,1-5H3,(H2,26,27,30)/t22-/m1/s1
InChIKeyBQOWKUBQCLNEBP-JOCHJYFZSA-N
MW428.64 g/mol
LogP5.77
Rot. Bonds11

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea (PubChem CID 40625227) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea
PubChem CID40625227
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea
SMILESCCOc1ccc(CCNC(=S)N[C@H](CC)c2ccc(C(C)C)cc2)cc1OCC
InChIInChI=1S/C25H36N2O2S/c1-6-22(21-12-10-20(11-13-21)18(4)5)27-25(30)26-16-15-19-9-14-23(28-7-2)24(17-19)29-8-3/h9-14,17-18,22H,6-8,15-16H2,1-5H3,(H2,26,27,30)/t22-/m1/s1
InChIKeyBQOWKUBQCLNEBP-JOCHJYFZSA-N
XLogP5.77
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.77
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-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100742977
1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea
CID 5000601
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
2-acetamido-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 78778592
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 19675863
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19333453
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111298238
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpentanamide
CID 78778646
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
CID 17022217

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea (CID 40625227) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea is CCOc1ccc(CCNC(=S)N[C@H](CC)c2ccc(C(C)C)cc2)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea?
The InChIKey is BQOWKUBQCLNEBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-6-22(21-12-10-20(11-13-21)18(4)5)27-25(30)26-16-15-19-9-14-23(28-7-2)24(17-19)29-8-3/h9-14,17-18,22H,6-8,15-16H2,1-5H3,(H2,26,27,30)/t22-/m1/s1.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea has a molecular weight of 428.64 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea is sourced from PubChem (CID 40625227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).