1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea

C17H17F2N3OS — CID 6901845

IUPAC1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N/N=C/c2ccccc2OC(F)F)c1
InChIInChI=1S/C17H17F2N3OS/c1-11-7-8-12(2)14(9-11)21-17(24)22-20-10-13-5-3-4-6-15(13)23-16(18)19/h3-10,16H,1-2H3,(H2,21,22,24)/b20-10+
InChIKeyJXGRKZVHXCBTOE-KEBDBYFISA-N
MW349.41 g/mol
LogP4.23
Rot. Bonds5

About 1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea

1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 6901845) has the molecular formula C17H17F2N3OS and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
PubChem CID6901845
Molecular FormulaC17H17F2N3OS
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N/N=C/c2ccccc2OC(F)F)c1
InChIInChI=1S/C17H17F2N3OS/c1-11-7-8-12(2)14(9-11)21-17(24)22-20-10-13-5-3-4-6-15(13)23-16(18)19/h3-10,16H,1-2H3,(H2,21,22,24)/b20-10+
InChIKeyJXGRKZVHXCBTOE-KEBDBYFISA-N
XLogP4.23
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea
CID 7933567
1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 6301268
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
CID 17284915
1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 2566373
2-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]oxy-N-(2,4-dimethylphenyl)acetamide
CID 7644362
1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 18226944
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
N-(2,5-dimethylphenyl)-N'-[(2-ethoxyphenyl)methylideneamino]butanediamide
CID 3297111
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
1-(6-methoxy-4-methyl-3-pyridinyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123753156
N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide
CID 5197278
1-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-3-pyridinyl)thiourea
CID 88916841

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea (CID 6901845) is 1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)N/N=C/c2ccccc2OC(F)F)c1.
What is the InChIKey of 1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is JXGRKZVHXCBTOE-KEBDBYFISA-N. The full InChI is InChI=1S/C17H17F2N3OS/c1-11-7-8-12(2)14(9-11)21-17(24)22-20-10-13-5-3-4-6-15(13)23-16(18)19/h3-10,16H,1-2H3,(H2,21,22,24)/b20-10+.
What are the key properties of 1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?
1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 349.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 6901845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).