3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide

C7H8F3N3S — CID 103368882

IUPAC3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide
SMILESNC(=S)C(Cn1ccnc1)C(F)(F)F
InChIInChI=1S/C7H8F3N3S/c8-7(9,10)5(6(11)14)3-13-2-1-12-4-13/h1-2,4-5H,3H2,(H2,11,14)
InChIKeyMJBCGRUROYBGOI-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.35
Rot. Bonds3

About 3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide

3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide (PubChem CID 103368882) has the molecular formula C7H8F3N3S and a molecular weight of 223.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide
PubChem CID103368882
Molecular FormulaC7H8F3N3S
Molecular Weight223.22 g/mol
Exact Mass223.04
IUPAC Name3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide
SMILESNC(=S)C(Cn1ccnc1)C(F)(F)F
InChIInChI=1S/C7H8F3N3S/c8-7(9,10)5(6(11)14)3-13-2-1-12-4-13/h1-2,4-5H,3H2,(H2,11,14)
InChIKeyMJBCGRUROYBGOI-UHFFFAOYSA-N
XLogP1.35
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid
CID 90769472
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
CID 61482794
3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 81286265
1-(2,2,2-trifluoroethyl)imidazole
CID 13288518
N'-hydroxy-2-imidazol-1-ylethanimidamide
CID 24705664
1-imidazol-1-ylpentan-2-amine
CID 62041882
4-imidazol-1-ylbutanethioamide
CID 19417737
1-imidazol-1-yl-3-methylbutan-2-ol
CID 22324700
4-(2-imidazol-1-ylethylamino)benzenecarbothioamide
CID 54951452
2-(4-carbamothioylphenyl)-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 63591412
N-(2-amino-2-sulfanylideneethyl)-N'-(1-imidazol-1-ylpropan-2-yl)oxamide
CID 54959136
3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
CID 61460885

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide (CID 103368882) is 3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide is NC(=S)C(Cn1ccnc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide?
The InChIKey is MJBCGRUROYBGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3S/c8-7(9,10)5(6(11)14)3-13-2-1-12-4-13/h1-2,4-5H,3H2,(H2,11,14).
What are the key properties of 3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide?
3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide has a molecular weight of 223.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide is sourced from PubChem (CID 103368882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).