1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea

C18H20FN3O2S — CID 6257137

IUPAC1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1ccc(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C18H20FN3O2S/c1-3-20-18(25)22-21-11-14-6-9-16(17(10-14)23-2)24-12-13-4-7-15(19)8-5-13/h4-11H,3,12H2,1-2H3,(H2,20,22,25)/b21-11-
InChIKeySMQIBCDDNYKDHY-NHDPSOOVSA-N
MW361.44 g/mol
LogP3.23
Rot. Bonds7

About 1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea

1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea (PubChem CID 6257137) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
PubChem CID6257137
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1ccc(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C18H20FN3O2S/c1-3-20-18(25)22-21-11-14-6-9-16(17(10-14)23-2)24-12-13-4-7-15(19)8-5-13/h4-11H,3,12H2,1-2H3,(H2,20,22,25)/b21-11-
InChIKeySMQIBCDDNYKDHY-NHDPSOOVSA-N
XLogP3.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.23
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

4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6068565
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 51342273
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176133
methyl N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 9075501
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 168535028
1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 3642879
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998241
1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4230405
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
1-ethyl-3-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 6910783
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126229463

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea (CID 6257137) is 1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea is CCNC(=S)N/N=C\c1ccc(OCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is SMQIBCDDNYKDHY-NHDPSOOVSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-3-20-18(25)22-21-11-14-6-9-16(17(10-14)23-2)24-12-13-4-7-15(19)8-5-13/h4-11H,3,12H2,1-2H3,(H2,20,22,25)/b21-11-.
What are the key properties of 1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 361.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 6257137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).