[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea

C9H10FN3O2S2 — CID 168536459

IUPAC[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea
SMILESCS(=O)(=O)c1ccc(F)c(C=NNC(N)=S)c1
InChIInChI=1S/C9H10FN3O2S2/c1-17(14,15)7-2-3-8(10)6(4-7)5-12-13-9(11)16/h2-5H,1H3,(H3,11,13,16)
InChIKeyNZRPSRJAHWFJFW-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.40
Rot. Bonds3

About [(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea

[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea (PubChem CID 168536459) has the molecular formula C9H10FN3O2S2 and a molecular weight of 275.33 g/mol. Its IUPAC name is [(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea
PubChem CID168536459
Molecular FormulaC9H10FN3O2S2
Molecular Weight275.33 g/mol
Exact Mass275.02
IUPAC Name[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea
SMILESCS(=O)(=O)c1ccc(F)c(C=NNC(N)=S)c1
InChIInChI=1S/C9H10FN3O2S2/c1-17(14,15)7-2-3-8(10)6(4-7)5-12-13-9(11)16/h2-5H,1H3,(H3,11,13,16)
InChIKeyNZRPSRJAHWFJFW-UHFFFAOYSA-N
XLogP0.40
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.40
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

[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(2-fluoro-4-methylsulfonylphenyl)methylideneamino]urea
CID 168534018
[[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea
CID 168536031
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea
CID 168536053
[(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea
CID 87243266
[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea
CID 168535888
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea
CID 168536553
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412

Frequently Asked Questions

What is the IUPAC name of [(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea?
The IUPAC name of [(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea (CID 168536459) is [(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea is CS(=O)(=O)c1ccc(F)c(C=NNC(N)=S)c1.
What is the InChIKey of [(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea?
The InChIKey is NZRPSRJAHWFJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O2S2/c1-17(14,15)7-2-3-8(10)6(4-7)5-12-13-9(11)16/h2-5H,1H3,(H3,11,13,16).
What are the key properties of [(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea?
[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea has a molecular weight of 275.33 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).