1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea

C9H6F3N3O2S2 — CID 90022192

IUPAC1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea
SMILESN#CNC(=S)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H6F3N3O2S2/c10-9(11,12)19(16,17)7-3-1-6(2-4-7)15-8(18)14-5-13/h1-4H,(H2,14,15,18)
InChIKeyGQMNOQBJNCRRIQ-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.75
Rot. Bonds2

About 1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea

1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea (PubChem CID 90022192) has the molecular formula C9H6F3N3O2S2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea
PubChem CID90022192
Molecular FormulaC9H6F3N3O2S2
Molecular Weight309.29 g/mol
Exact Mass308.99
IUPAC Name1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea
SMILESN#CNC(=S)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H6F3N3O2S2/c10-9(11,12)19(16,17)7-3-1-6(2-4-7)15-8(18)14-5-13/h1-4H,(H2,14,15,18)
InChIKeyGQMNOQBJNCRRIQ-UHFFFAOYSA-N
XLogP1.75
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea?
The IUPAC name of 1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea (CID 90022192) is 1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea.
What is the SMILES notation for 1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea?
The canonical SMILES for 1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea is N#CNC(=S)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea?
The InChIKey is GQMNOQBJNCRRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S2/c10-9(11,12)19(16,17)7-3-1-6(2-4-7)15-8(18)14-5-13/h1-4H,(H2,14,15,18).
What are the key properties of 1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea?
1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea has a molecular weight of 309.29 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[4-(trifluoromethylsulfonyl)phenyl]thiourea is sourced from PubChem (CID 90022192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).