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

C17H20N2O3S — CID 3659335

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C17H20N2O3S/c1-20-14-7-5-13(6-8-14)19-17(23)18-11-12-4-9-15(21-2)16(10-12)22-3/h4-10H,11H2,1-3H3,(H2,18,19,23)
InChIKeyUZVKXTZJRQQWNF-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.20
Rot. Bonds6

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

1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 3659335) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
PubChem CID3659335
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C17H20N2O3S/c1-20-14-7-5-13(6-8-14)19-17(23)18-11-12-4-9-15(21-2)16(10-12)22-3/h4-10H,11H2,1-3H3,(H2,18,19,23)
InChIKeyUZVKXTZJRQQWNF-UHFFFAOYSA-N
XLogP3.20
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668153
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 100667952
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9096178
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
CID 18290006
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea
CID 100668845
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea (CID 3659335) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is UZVKXTZJRQQWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-20-14-7-5-13(6-8-14)19-17(23)18-11-12-4-9-15(21-2)16(10-12)22-3/h4-10H,11H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea?
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 332.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 3659335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).