1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea

C17H12F3N3S — CID 2621257

IUPAC1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1cccc2cnccc12
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)13-5-1-2-6-15(13)23-16(24)22-14-7-3-4-11-10-21-9-8-12(11)14/h1-10H,(H2,22,23,24)
InChIKeyMPHOANNAMFUFPA-UHFFFAOYSA-N
MW347.37 g/mol
LogP5.06
Rot. Bonds2

About 1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea

1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2621257) has the molecular formula C17H12F3N3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2621257
Molecular FormulaC17H12F3N3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1cccc2cnccc12
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)13-5-1-2-6-15(13)23-16(24)22-14-7-3-4-11-10-21-9-8-12(11)14/h1-10H,(H2,22,23,24)
InChIKeyMPHOANNAMFUFPA-UHFFFAOYSA-N
XLogP5.06
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2621257) is 1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)Nc1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MPHOANNAMFUFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3S/c18-17(19,20)13-5-1-2-6-15(13)23-16(24)22-14-7-3-4-11-10-21-9-8-12(11)14/h1-10H,(H2,22,23,24).
What are the key properties of 1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 347.37 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2621257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).