[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea

C9H8F3N3OS — CID 168534153

IUPAC[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H8F3N3OS/c10-9(11,12)16-7-3-1-2-6(4-7)5-14-15-8(13)17/h1-5H,(H3,13,15,17)
InChIKeyRNTXWYFOTFTWPN-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.75
Rot. Bonds3

About [[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea

[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea (PubChem CID 168534153) has the molecular formula C9H8F3N3OS and a molecular weight of 263.24 g/mol. Its IUPAC name is [[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
PubChem CID168534153
Molecular FormulaC9H8F3N3OS
Molecular Weight263.24 g/mol
Exact Mass263.03
IUPAC Name[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H8F3N3OS/c10-9(11,12)16-7-3-1-2-6(4-7)5-14-15-8(13)17/h1-5H,(H3,13,15,17)
InChIKeyRNTXWYFOTFTWPN-UHFFFAOYSA-N
XLogP1.75
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.75
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-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535159
[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534303
[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5426343
ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
CID 171091545
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 958120
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
CID 168535642
[[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea
CID 168535565
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032

Frequently Asked Questions

What is the IUPAC name of [[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea (CID 168534153) is [[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of [[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is RNTXWYFOTFTWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3OS/c10-9(11,12)16-7-3-1-2-6(4-7)5-14-15-8(13)17/h1-5H,(H3,13,15,17).
What are the key properties of [[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 263.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).