4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide

C13H14FN3OS — CID 107025352

IUPAC4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
SMILESCC(Cn1ccnc1)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C13H14FN3OS/c1-9(7-17-5-4-15-8-17)16-13(18)10-2-3-11(14)12(19)6-10/h2-6,8-9,19H,7H2,1H3,(H,16,18)
InChIKeyMCBRFSKVAIARMS-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.13
Rot. Bonds4

About 4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide

4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide (PubChem CID 107025352) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
PubChem CID107025352
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
SMILESCC(Cn1ccnc1)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C13H14FN3OS/c1-9(7-17-5-4-15-8-17)16-13(18)10-2-3-11(14)12(19)6-10/h2-6,8-9,19H,7H2,1H3,(H,16,18)
InChIKeyMCBRFSKVAIARMS-UHFFFAOYSA-N
XLogP2.13
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 61479380
4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide
CID 107024935
3-hydroxy-N-(1-imidazol-1-ylpropan-2-yl)-4-iodobenzamide
CID 104627718
3-hydroxy-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 54958933
3-amino-4-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 43695461
N-(1-imidazol-1-ylpropan-2-yl)-3-methyl-4-(methylamino)benzamide
CID 63213990
2-fluoro-N-[(2S)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422582
2-fluoro-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422583
4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide
CID 107029570
4-benzamido-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 94159344
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide
CID 62682502
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide?
The IUPAC name of 4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide (CID 107025352) is 4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide is CC(Cn1ccnc1)NC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of 4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide?
The InChIKey is MCBRFSKVAIARMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-9(7-17-5-4-15-8-17)16-13(18)10-2-3-11(14)12(19)6-10/h2-6,8-9,19H,7H2,1H3,(H,16,18).
What are the key properties of 4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide?
4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide is sourced from PubChem (CID 107025352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).