1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea

C21H28N2O2S — CID 19675268

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NC(C)c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C21H28N2O2S/c1-14-6-8-18(15(2)12-14)16(3)23-21(26)22-11-10-17-7-9-19(24-4)20(13-17)25-5/h6-9,12-13,16H,10-11H2,1-5H3,(H2,22,23,26)
InChIKeyBCCCPEYADUMUFI-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.09
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea (PubChem CID 19675268) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
PubChem CID19675268
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NC(C)c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C21H28N2O2S/c1-14-6-8-18(15(2)12-14)16(3)23-21(26)22-11-10-17-7-9-19(24-4)20(13-17)25-5/h6-9,12-13,16H,10-11H2,1-5H3,(H2,22,23,26)
InChIKeyBCCCPEYADUMUFI-UHFFFAOYSA-N
XLogP4.09
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.09
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 19675863
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3611991
1-butyl-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675256
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 42924612
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[1-(2,4-dimethylphenyl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 19675228
1-(3,4-dimethoxyphenyl)-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 19675164
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133186748
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylpropyl)oxamide
CID 3102524
1-(2-chloro-4-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
CID 4669226
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 2954792

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea (CID 19675268) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)NC(C)c2ccc(C)cc2C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea?
The InChIKey is BCCCPEYADUMUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-14-6-8-18(15(2)12-14)16(3)23-21(26)22-11-10-17-7-9-19(24-4)20(13-17)25-5/h6-9,12-13,16H,10-11H2,1-5H3,(H2,22,23,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea has a molecular weight of 372.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea is sourced from PubChem (CID 19675268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).