1-benzyl-3-(3,4-dipropoxyphenyl)thiourea

C20H26N2O2S — CID 8660330

IUPAC1-benzyl-3-(3,4-dipropoxyphenyl)thiourea
SMILESCCCOc1ccc(NC(=S)NCc2ccccc2)cc1OCCC
InChIInChI=1S/C20H26N2O2S/c1-3-12-23-18-11-10-17(14-19(18)24-13-4-2)22-20(25)21-15-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H2,21,22,25)
InChIKeyAZWKVOFNDSQWTH-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.75
Rot. Bonds9

About 1-benzyl-3-(3,4-dipropoxyphenyl)thiourea

1-benzyl-3-(3,4-dipropoxyphenyl)thiourea (PubChem CID 8660330) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dipropoxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dipropoxyphenyl)thiourea
PubChem CID8660330
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-benzyl-3-(3,4-dipropoxyphenyl)thiourea
SMILESCCCOc1ccc(NC(=S)NCc2ccccc2)cc1OCCC
InChIInChI=1S/C20H26N2O2S/c1-3-12-23-18-11-10-17(14-19(18)24-13-4-2)22-20(25)21-15-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H2,21,22,25)
InChIKeyAZWKVOFNDSQWTH-UHFFFAOYSA-N
XLogP4.75
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.75
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

N-[2-(3,4-dipropoxyanilino)-2-oxoethyl]-2-phenylacetamide
CID 35617607
1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea
CID 154799805
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 43887166
N-benzyl-3-ethoxy-4-propoxybenzamide
CID 4264811
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 28640124
4-[(carbamoylamino)methyl]-N-(3,4-dipropoxyphenyl)benzamide
CID 29216719
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8660333
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8660334
1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8660360
N-(3,4-dipropoxyphenyl)furan-2-carboxamide
CID 26212098
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
CID 100667469

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dipropoxyphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(3,4-dipropoxyphenyl)thiourea (CID 8660330) is 1-benzyl-3-(3,4-dipropoxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3,4-dipropoxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(3,4-dipropoxyphenyl)thiourea is CCCOc1ccc(NC(=S)NCc2ccccc2)cc1OCCC.
What is the InChIKey of 1-benzyl-3-(3,4-dipropoxyphenyl)thiourea?
The InChIKey is AZWKVOFNDSQWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-3-12-23-18-11-10-17(14-19(18)24-13-4-2)22-20(25)21-15-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-benzyl-3-(3,4-dipropoxyphenyl)thiourea?
1-benzyl-3-(3,4-dipropoxyphenyl)thiourea has a molecular weight of 358.51 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dipropoxyphenyl)thiourea is sourced from PubChem (CID 8660330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).