2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide

C10H12F3N3OS — CID 103368982

IUPAC2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(Cn1ccn(C2CC2)c1=O)C(F)(F)F
InChIInChI=1S/C10H12F3N3OS/c11-10(12,13)7(8(14)18)5-15-3-4-16(9(15)17)6-1-2-6/h3-4,6-7H,1-2,5H2,(H2,14,18)
InChIKeySVKOLTMPSNRLEH-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.45
Rot. Bonds4

About 2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368982) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368982
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC Name2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(Cn1ccn(C2CC2)c1=O)C(F)(F)F
InChIInChI=1S/C10H12F3N3OS/c11-10(12,13)7(8(14)18)5-15-3-4-16(9(15)17)6-1-2-6/h3-4,6-7H,1-2,5H2,(H2,14,18)
InChIKeySVKOLTMPSNRLEH-UHFFFAOYSA-N
XLogP1.45
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368982) is 2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide is NC(=S)C(Cn1ccn(C2CC2)c1=O)C(F)(F)F.
What is the InChIKey of 2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is SVKOLTMPSNRLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c11-10(12,13)7(8(14)18)5-15-3-4-16(9(15)17)6-1-2-6/h3-4,6-7H,1-2,5H2,(H2,14,18).
What are the key properties of 2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 279.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).