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

C18H21N3O3S — CID 6882075

IUPAC1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H21N3O3S/c1-22-15-7-4-13(5-8-15)11-19-18(25)21-20-12-14-6-9-16(23-2)17(10-14)24-3/h4-10,12H,11H2,1-3H3,(H2,19,21,25)/b20-12+
InChIKeyOAUDQWDQOBHREU-UDWIEESQSA-N
MW359.45 g/mol
LogP2.71
Rot. Bonds7

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

1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 6882075) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID6882075
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H21N3O3S/c1-22-15-7-4-13(5-8-15)11-19-18(25)21-20-12-14-6-9-16(23-2)17(10-14)24-3/h4-10,12H,11H2,1-3H3,(H2,19,21,25)/b20-12+
InChIKeyOAUDQWDQOBHREU-UDWIEESQSA-N
XLogP2.71
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 6882075) is 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is OAUDQWDQOBHREU-UDWIEESQSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-22-15-7-4-13(5-8-15)11-19-18(25)21-20-12-14-6-9-16(23-2)17(10-14)24-3/h4-10,12H,11H2,1-3H3,(H2,19,21,25)/b20-12+.
What are the key properties of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 359.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 6882075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).