1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea

C26H31N3O2S — CID 17368862

IUPAC1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCCOc1ccc(CCNC(=S)N(Cc2ccccc2)Cc2ccccn2)cc1OCC
InChIInChI=1S/C26H31N3O2S/c1-3-30-24-14-13-21(18-25(24)31-4-2)15-17-28-26(32)29(19-22-10-6-5-7-11-22)20-23-12-8-9-16-27-23/h5-14,16,18H,3-4,15,17,19-20H2,1-2H3,(H,28,32)
InChIKeyKQWXGGSDKMLAKG-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.00
Rot. Bonds11

About 1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea

1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 17368862) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
PubChem CID17368862
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCCOc1ccc(CCNC(=S)N(Cc2ccccc2)Cc2ccccn2)cc1OCC
InChIInChI=1S/C26H31N3O2S/c1-3-30-24-14-13-21(18-25(24)31-4-2)15-17-28-26(32)29(19-22-10-6-5-7-11-22)20-23-12-8-9-16-27-23/h5-14,16,18H,3-4,15,17,19-20H2,1-2H3,(H,28,32)
InChIKeyKQWXGGSDKMLAKG-UHFFFAOYSA-N
XLogP5.00
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 4135206
3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 28702420
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 3432695
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5210636
3-[2-(3,4-diethoxyphenyl)ethyl]-1,1-diphenylurea
CID 1273904
1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726
2-ethoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 121084459
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethenylurea
CID 108909248
1-(3-ethoxy-4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 6459415
N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55641792
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19333453

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea (CID 17368862) is 1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea is CCOc1ccc(CCNC(=S)N(Cc2ccccc2)Cc2ccccn2)cc1OCC.
What is the InChIKey of 1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is KQWXGGSDKMLAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-3-30-24-14-13-21(18-25(24)31-4-2)15-17-28-26(32)29(19-22-10-6-5-7-11-22)20-23-12-8-9-16-27-23/h5-14,16,18H,3-4,15,17,19-20H2,1-2H3,(H,28,32).
What are the key properties of 1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 449.62 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 17368862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).