1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

C19H20N4O3S — CID 9176421

IUPAC1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc(OCC#N)c(OC)c2)cc1
InChIInChI=1S/C19H20N4O3S/c1-24-16-6-3-14(4-7-16)12-21-19(27)23-22-13-15-5-8-17(26-10-9-20)18(11-15)25-2/h3-8,11,13H,10,12H2,1-2H3,(H2,21,23,27)/b22-13-
InChIKeyFFGQBDMGTWFUFR-XKZIYDEJSA-N
MW384.46 g/mol
LogP2.60
Rot. Bonds8

About 1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9176421) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9176421
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc(OCC#N)c(OC)c2)cc1
InChIInChI=1S/C19H20N4O3S/c1-24-16-6-3-14(4-7-16)12-21-19(27)23-22-13-15-5-8-17(26-10-9-20)18(11-15)25-2/h3-8,11,13H,10,12H2,1-2H3,(H2,21,23,27)/b22-13-
InChIKeyFFGQBDMGTWFUFR-XKZIYDEJSA-N
XLogP2.60
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6872025
1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216612
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2470873
1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 9038124
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
2-[4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9013827
1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
CID 919906
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 110338066
2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 3996217
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 6910713
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9176421) is 1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)N/N=C\c2ccc(OCC#N)c(OC)c2)cc1.
What is the InChIKey of 1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is FFGQBDMGTWFUFR-XKZIYDEJSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-24-16-6-3-14(4-7-16)12-21-19(27)23-22-13-15-5-8-17(26-10-9-20)18(11-15)25-2/h3-8,11,13H,10,12H2,1-2H3,(H2,21,23,27)/b22-13-.
What are the key properties of 1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 384.46 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9176421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).