[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea

C8H7F2N3OS — CID 168536553

IUPAC[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(F)ccc(O)c1F
InChIInChI=1S/C8H7F2N3OS/c9-5-1-2-6(14)7(10)4(5)3-12-13-8(11)15/h1-3,14H,(H3,11,13,15)
InChIKeyVKAQXTWGXOPLSJ-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.84
Rot. Bonds2

About [(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea

[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 168536553) has the molecular formula C8H7F2N3OS and a molecular weight of 231.23 g/mol. Its IUPAC name is [(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea
PubChem CID168536553
Molecular FormulaC8H7F2N3OS
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC Name[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(F)ccc(O)c1F
InChIInChI=1S/C8H7F2N3OS/c9-5-1-2-6(14)7(10)4(5)3-12-13-8(11)15/h1-3,14H,(H3,11,13,15)
InChIKeyVKAQXTWGXOPLSJ-UHFFFAOYSA-N
XLogP0.84
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.84
H-Bond Donors ≤ 53
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

[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
2,4-difluoro-3-methanehydrazonoylphenol
CID 168531641
[(2,3,6-trifluorophenyl)methylideneamino]urea
CID 168531688
2-[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]guanidine
CID 168591129
[[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168534170
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535862
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216
(anthracen-9-ylmethylideneamino)thiourea
CID 668113
[(Z)-(10-methylanthracen-9-yl)methylideneamino]thiourea
CID 126008593
[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
CID 168536111

Frequently Asked Questions

What is the IUPAC name of [(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea (CID 168536553) is [(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea is NC(=S)NN=Cc1c(F)ccc(O)c1F.
What is the InChIKey of [(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is VKAQXTWGXOPLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N3OS/c9-5-1-2-6(14)7(10)4(5)3-12-13-8(11)15/h1-3,14H,(H3,11,13,15).
What are the key properties of [(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea?
[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 231.23 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).