1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea

C17H20N2O2S — CID 8669526

IUPAC1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCc2ccccc2)cc1OC
InChIInChI=1S/C17H20N2O2S/c1-20-15-9-8-14(10-16(15)21-2)12-19-17(22)18-11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H2,18,19,22)
InChIKeyYYWSRSSAJXFXBA-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.87
Rot. Bonds6

About 1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea

1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea (PubChem CID 8669526) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
PubChem CID8669526
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCc2ccccc2)cc1OC
InChIInChI=1S/C17H20N2O2S/c1-20-15-9-8-14(10-16(15)21-2)12-19-17(22)18-11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H2,18,19,22)
InChIKeyYYWSRSSAJXFXBA-UHFFFAOYSA-N
XLogP2.87
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.87
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-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9096178
1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 19680174
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea
CID 154799805
2-(3,4-dimethoxyphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464992
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea (CID 8669526) is 1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NCc2ccccc2)cc1OC.
What is the InChIKey of 1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The InChIKey is YYWSRSSAJXFXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-20-15-9-8-14(10-16(15)21-2)12-19-17(22)18-11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea has a molecular weight of 316.43 g/mol, XLogP of 2.87, 6 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-dimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 8669526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).