1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea

C27H32N2O2S — CID 4135206

IUPAC1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(CCNC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1OCC
InChIInChI=1S/C27H32N2O2S/c1-3-30-25-16-15-22(19-26(25)31-4-2)17-18-28-27(32)29(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24/h5-16,19H,3-4,17-18,20-21H2,1-2H3,(H,28,32)
InChIKeyUVVPAFIVFAHNPW-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.60
Rot. Bonds11

About 1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea

1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea (PubChem CID 4135206) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is 1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
PubChem CID4135206
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(CCNC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1OCC
InChIInChI=1S/C27H32N2O2S/c1-3-30-25-16-15-22(19-26(25)31-4-2)17-18-28-27(32)29(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24/h5-16,19H,3-4,17-18,20-21H2,1-2H3,(H,28,32)
InChIKeyUVVPAFIVFAHNPW-UHFFFAOYSA-N
XLogP5.60
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
CID 17368862
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726
3-[2-(3,4-diethoxyphenyl)ethyl]-1,1-diphenylurea
CID 1273904
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethenylurea
CID 108909248
3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 28702420
1,1-dibenzyl-3-butylthiourea
CID 3522415
2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541467
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 8781311
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132672126
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1157171

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea (CID 4135206) is 1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea is CCOc1ccc(CCNC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1OCC.
What is the InChIKey of 1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
The InChIKey is UVVPAFIVFAHNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-3-30-25-16-15-22(19-26(25)31-4-2)17-18-28-27(32)29(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24/h5-16,19H,3-4,17-18,20-21H2,1-2H3,(H,28,32).
What are the key properties of 1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea has a molecular weight of 448.63 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 4135206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).