1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea

C18H19F2N3O2S — CID 18226944

IUPAC1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(C)cc2C)ccc1OC(F)F
InChIInChI=1S/C18H19F2N3O2S/c1-11-4-6-14(12(2)8-11)22-18(26)23-21-10-13-5-7-15(25-17(19)20)16(9-13)24-3/h4-10,17H,1-3H3,(H2,22,23,26)/b21-10+
InChIKeyVQNMCPOVSFRIKH-UFFVCSGVSA-N
MW379.43 g/mol
LogP4.23
Rot. Bonds6

About 1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea

1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 18226944) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea
PubChem CID18226944
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(C)cc2C)ccc1OC(F)F
InChIInChI=1S/C18H19F2N3O2S/c1-11-4-6-14(12(2)8-11)22-18(26)23-21-10-13-5-7-15(25-17(19)20)16(9-13)24-3/h4-10,17H,1-3H3,(H2,22,23,26)/b21-10+
InChIKeyVQNMCPOVSFRIKH-UFFVCSGVSA-N
XLogP4.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.23
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

N'-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)oxamide
CID 5078309
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 4018614
1-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256401
1-(2-methoxy-5-methylphenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 6712826
1-(2,4-dimethylphenyl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 85063930
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6255067
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 6901845
N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 9175187
1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6712825
methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3357338
[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]urea
CID 9017274

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea (CID 18226944) is 1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea is COc1cc(/C=N/NC(=S)Nc2ccc(C)cc2C)ccc1OC(F)F.
What is the InChIKey of 1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is VQNMCPOVSFRIKH-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c1-11-4-6-14(12(2)8-11)22-18(26)23-21-10-13-5-7-15(25-17(19)20)16(9-13)24-3/h4-10,17H,1-3H3,(H2,22,23,26)/b21-10+.
What are the key properties of 1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 379.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 18226944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).