1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea

C18H18N4O3S — CID 9038124

IUPAC1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2ccc(OCC#N)cc2)cc1OC
InChIInChI=1S/C18H18N4O3S/c1-23-16-8-5-14(11-17(16)24-2)21-18(26)22-20-12-13-3-6-15(7-4-13)25-10-9-19/h3-8,11-12H,10H2,1-2H3,(H2,21,22,26)/b20-12-
InChIKeyICNTXMLXGRSKMZ-NDENLUEZSA-N
MW370.43 g/mol
LogP2.93
Rot. Bonds7

About 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea

1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 9038124) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID9038124
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2ccc(OCC#N)cc2)cc1OC
InChIInChI=1S/C18H18N4O3S/c1-23-16-8-5-14(11-17(16)24-2)21-18(26)22-20-12-13-3-6-15(7-4-13)25-10-9-19/h3-8,11-12H,10H2,1-2H3,(H2,21,22,26)/b20-12-
InChIKeyICNTXMLXGRSKMZ-NDENLUEZSA-N
XLogP2.93
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.93
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-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6255067
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176421
1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 138376439
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988
[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9216189
1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216342
1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 7934080
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea (CID 9038124) is 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C\c2ccc(OCC#N)cc2)cc1OC.
What is the InChIKey of 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is ICNTXMLXGRSKMZ-NDENLUEZSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-23-16-8-5-14(11-17(16)24-2)21-18(26)22-20-12-13-3-6-15(7-4-13)25-10-9-19/h3-8,11-12H,10H2,1-2H3,(H2,21,22,26)/b20-12-.
What are the key properties of 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 370.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 9038124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).