1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

C18H18Cl3N3O2S — CID 4081572

IUPAC1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1ccc(OCc2c(Cl)ccc(Cl)c2Cl)c(OC)c1
InChIInChI=1S/C18H18Cl3N3O2S/c1-3-22-18(27)24-23-9-11-4-7-15(16(8-11)25-2)26-10-12-13(19)5-6-14(20)17(12)21/h4-9H,3,10H2,1-2H3,(H2,22,24,27)
InChIKeyPASQXNYMKAZVPV-UHFFFAOYSA-N
MW446.79 g/mol
LogP5.05
Rot. Bonds7

About 1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 4081572) has the molecular formula C18H18Cl3N3O2S and a molecular weight of 446.79 g/mol. Its IUPAC name is 1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID4081572
Molecular FormulaC18H18Cl3N3O2S
Molecular Weight446.79 g/mol
Exact Mass445.02
IUPAC Name1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1ccc(OCc2c(Cl)ccc(Cl)c2Cl)c(OC)c1
InChIInChI=1S/C18H18Cl3N3O2S/c1-3-22-18(27)24-23-9-11-4-7-15(16(8-11)25-2)26-10-12-13(19)5-6-14(20)17(12)21/h4-9H,3,10H2,1-2H3,(H2,22,24,27)
InChIKeyPASQXNYMKAZVPV-UHFFFAOYSA-N
XLogP5.05
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea
CID 6261117
1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137
1-ethyl-3-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 6910783
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline
CID 110840998
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5349905
4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6068565
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4607949
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 4081572) is 1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is CCNC(=S)NN=Cc1ccc(OCc2c(Cl)ccc(Cl)c2Cl)c(OC)c1.
What is the InChIKey of 1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is PASQXNYMKAZVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3O2S/c1-3-22-18(27)24-23-9-11-4-7-15(16(8-11)25-2)26-10-12-13(19)5-6-14(20)17(12)21/h4-9H,3,10H2,1-2H3,(H2,22,24,27).
What are the key properties of 1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 446.79 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 4081572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).