1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea

C18H19F2N3O4S — CID 9256473

IUPAC1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2cc(OC)c(OC(F)F)c(OC)c2)c1
InChIInChI=1S/C18H19F2N3O4S/c1-24-13-6-4-5-12(9-13)22-18(28)23-21-10-11-7-14(25-2)16(27-17(19)20)15(8-11)26-3/h4-10,17H,1-3H3,(H2,22,23,28)/b21-10-
InChIKeyUDEWZMAWDJRCNA-FBHDLOMBSA-N
MW411.43 g/mol
LogP3.63
Rot. Bonds8

About 1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea

1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea (PubChem CID 9256473) has the molecular formula C18H19F2N3O4S and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
PubChem CID9256473
Molecular FormulaC18H19F2N3O4S
Molecular Weight411.43 g/mol
Exact Mass411.11
IUPAC Name1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2cc(OC)c(OC(F)F)c(OC)c2)c1
InChIInChI=1S/C18H19F2N3O4S/c1-24-13-6-4-5-12(9-13)22-18(28)23-21-10-11-7-14(25-2)16(27-17(19)20)15(8-11)26-3/h4-10,17H,1-3H3,(H2,22,23,28)/b21-10-
InChIKeyUDEWZMAWDJRCNA-FBHDLOMBSA-N
XLogP3.63
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.63
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-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256401
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256691
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-(3-methoxyphenyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 7966039
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6255067
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256332
2-[2-methoxy-4-[(Z)-[(3-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7965917
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
CID 6024444
1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7965645
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea (CID 9256473) is 1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N/N=C\c2cc(OC)c(OC(F)F)c(OC)c2)c1.
What is the InChIKey of 1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is UDEWZMAWDJRCNA-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H19F2N3O4S/c1-24-13-6-4-5-12(9-13)22-18(28)23-21-10-11-7-14(25-2)16(27-17(19)20)15(8-11)26-3/h4-10,17H,1-3H3,(H2,22,23,28)/b21-10-.
What are the key properties of 1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea?
1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 411.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 9256473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).