[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea

C10H10F3N3OS — CID 168534303

IUPAC[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
SMILESCc1ccc(OC(F)(F)F)cc1C=NNC(N)=S
InChIInChI=1S/C10H10F3N3OS/c1-6-2-3-8(17-10(11,12)13)4-7(6)5-15-16-9(14)18/h2-5H,1H3,(H3,14,16,18)
InChIKeyJDLASCQNIHKUNP-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.06
Rot. Bonds3

About [[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea

[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea (PubChem CID 168534303) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is [[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
PubChem CID168534303
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Name[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
SMILESCc1ccc(OC(F)(F)F)cc1C=NNC(N)=S
InChIInChI=1S/C10H10F3N3OS/c1-6-2-3-8(17-10(11,12)13)4-7(6)5-15-16-9(14)18/h2-5H,1H3,(H3,14,16,18)
InChIKeyJDLASCQNIHKUNP-UHFFFAOYSA-N
XLogP2.06
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.06
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

[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153
[[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea
CID 4002121
[[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535159
[[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea
CID 168536031
[(Z)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
CID 135851665
[(E)-(5-fluoro-2-methylphenyl)methylideneamino]urea
CID 103942661
[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea
CID 168536053
[(2-methoxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 50886436
[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535862
2-hydroxy-N-[(E)-[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]benzamide
CID 135959938
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412

Frequently Asked Questions

What is the IUPAC name of [[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea (CID 168534303) is [[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea is Cc1ccc(OC(F)(F)F)cc1C=NNC(N)=S.
What is the InChIKey of [[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is JDLASCQNIHKUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c1-6-2-3-8(17-10(11,12)13)4-7(6)5-15-16-9(14)18/h2-5H,1H3,(H3,14,16,18).
What are the key properties of [[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 277.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).