1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea

C23H23N3O3S — CID 3403328

IUPAC1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C23H23N3O3S/c1-27-20-11-9-19(10-12-20)25-23(30)26-24-15-18-8-13-21(22(14-18)28-2)29-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H2,25,26,30)
InChIKeyISBSXUYQEOORJM-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.60
Rot. Bonds8

About 1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea

1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 3403328) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID3403328
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C23H23N3O3S/c1-27-20-11-9-19(10-12-20)25-23(30)26-24-15-18-8-13-21(22(14-18)28-2)29-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H2,25,26,30)
InChIKeyISBSXUYQEOORJM-UHFFFAOYSA-N
XLogP4.60
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.60
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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Related Compounds

1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 7934080
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
CID 6258926
1-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
CID 22693913
ethyl N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902439
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea
CID 5141407
N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)-2-methylpropanediamide
CID 3424197
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide
CID 6880296
2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 6906637
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 5156434

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea (CID 3403328) is 1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea is COc1ccc(NC(=S)NN=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is ISBSXUYQEOORJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-27-20-11-9-19(10-12-20)25-23(30)26-24-15-18-8-13-21(22(14-18)28-2)29-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea?
1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 421.52 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3403328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).