1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea

C17H17Cl2N3O2S — CID 6261117

IUPAC1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C17H17Cl2N3O2S/c1-20-17(25)22-21-9-11-6-7-15(16(8-11)23-2)24-10-12-13(18)4-3-5-14(12)19/h3-9H,10H2,1-2H3,(H2,20,22,25)/b21-9-
InChIKeyUJLGDMNUEYVPJI-NKVSQWTQSA-N
MW398.32 g/mol
LogP4.01
Rot. Bonds6

About 1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea

1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea (PubChem CID 6261117) has the molecular formula C17H17Cl2N3O2S and a molecular weight of 398.32 g/mol. Its IUPAC name is 1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea
PubChem CID6261117
Molecular FormulaC17H17Cl2N3O2S
Molecular Weight398.32 g/mol
Exact Mass397.04
IUPAC Name1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C17H17Cl2N3O2S/c1-20-17(25)22-21-9-11-6-7-15(16(8-11)23-2)24-10-12-13(18)4-3-5-14(12)19/h3-9H,10H2,1-2H3,(H2,20,22,25)/b21-9-
InChIKeyUJLGDMNUEYVPJI-NKVSQWTQSA-N
XLogP4.01
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110507173
1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4081572
1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 5053307
N-(2,3-dichlorophenyl)-N'-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 124540731
2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19190410
N'-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 5240657
2-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110338402
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195
2-(3-chlorophenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19190403
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4580725

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea (CID 6261117) is 1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C\c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1.
What is the InChIKey of 1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea?
The InChIKey is UJLGDMNUEYVPJI-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S/c1-20-17(25)22-21-9-11-6-7-15(16(8-11)23-2)24-10-12-13(18)4-3-5-14(12)19/h3-9H,10H2,1-2H3,(H2,20,22,25)/b21-9-.
What are the key properties of 1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea?
1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea has a molecular weight of 398.32 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 6261117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).