[(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea

C10H13F3N4S — CID 6899687

IUPAC[(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cc(/C=N/NC(N)=S)c(C)n1CC(F)(F)F
InChIInChI=1S/C10H13F3N4S/c1-6-3-8(4-15-16-9(14)18)7(2)17(6)5-10(11,12)13/h3-4H,5H2,1-2H3,(H3,14,16,18)/b15-4+
InChIKeyFQHGIGGKTJXOKR-SYZQJQIISA-N
MW278.30 g/mol
LogP1.83
Rot. Bonds3

About [(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea

[(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea (PubChem CID 6899687) has the molecular formula C10H13F3N4S and a molecular weight of 278.30 g/mol. Its IUPAC name is [(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea
PubChem CID6899687
Molecular FormulaC10H13F3N4S
Molecular Weight278.30 g/mol
Exact Mass278.08
IUPAC Name[(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cc(/C=N/NC(N)=S)c(C)n1CC(F)(F)F
InChIInChI=1S/C10H13F3N4S/c1-6-3-8(4-15-16-9(14)18)7(2)17(6)5-10(11,12)13/h3-4H,5H2,1-2H3,(H3,14,16,18)/b15-4+
InChIKeyFQHGIGGKTJXOKR-SYZQJQIISA-N
XLogP1.83
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.83
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

(2E)-2-{[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarboxamide
CID 5346477
2-[(E)-(1-methyl-1H-pyrrol-2-yl)methylidene]-1-hydrazinecarbothioamide
CID 9637968
3-Methyl-2-formylpyridine thiosemicarbazone
CID 9603658
[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5346381
[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 6876357
[(E)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]urea
CID 5346375
[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5347423
Pyridine-4-carboxaldehyde, 2-ethyl-, thiosemicarbazone
CID 9567550
1-methyl-1H-indole-2-carbaldehyde thiosemicarbazone
CID 44324553
(E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
CID 6899900
[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]thiourea
CID 76317270
Hydrazinecarbothioamide, 2-[[5-(trifluoromethyl)-2-pyridinyl]methylene]-
CID 9555793

Frequently Asked Questions

What is the IUPAC name of [(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea (CID 6899687) is [(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea is Cc1cc(/C=N/NC(N)=S)c(C)n1CC(F)(F)F.
What is the InChIKey of [(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea?
The InChIKey is FQHGIGGKTJXOKR-SYZQJQIISA-N. The full InChI is InChI=1S/C10H13F3N4S/c1-6-3-8(4-15-16-9(14)18)7(2)17(6)5-10(11,12)13/h3-4H,5H2,1-2H3,(H3,14,16,18)/b15-4+.
What are the key properties of [(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea?
[(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea has a molecular weight of 278.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 6899687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).