N-(3-carbamothioyl-4-fluorophenyl)pentanamide

C12H15FN2OS — CID 62316646

IUPACN-(3-carbamothioyl-4-fluorophenyl)pentanamide
SMILESCCCCC(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C12H15FN2OS/c1-2-3-4-11(16)15-8-5-6-10(13)9(7-8)12(14)17/h5-7H,2-4H2,1H3,(H2,14,17)(H,15,16)
InChIKeyWYTHFUMCBUWACO-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.59
Rot. Bonds5

About N-(3-carbamothioyl-4-fluorophenyl)pentanamide

N-(3-carbamothioyl-4-fluorophenyl)pentanamide (PubChem CID 62316646) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is N-(3-carbamothioyl-4-fluorophenyl)pentanamide.

Molecular Properties

Compound NameN-(3-carbamothioyl-4-fluorophenyl)pentanamide
PubChem CID62316646
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC NameN-(3-carbamothioyl-4-fluorophenyl)pentanamide
SMILESCCCCC(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C12H15FN2OS/c1-2-3-4-11(16)15-8-5-6-10(13)9(7-8)12(14)17/h5-7H,2-4H2,1H3,(H2,14,17)(H,15,16)
InChIKeyWYTHFUMCBUWACO-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide
CID 62716666
5-(4-aminobutanoylamino)-2-fluorobenzamide
CID 43706573
3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea
CID 79160236
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide
CID 63832914
N-(3-carbamothioyl-4-fluorophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80722310
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]pentanamide
CID 104780807
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83136542
N-(3-carbamothioyl-4-fluorophenyl)-5-ethylthiophene-2-carboxamide
CID 62317186
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)pentanamide?
The IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)pentanamide (CID 62316646) is N-(3-carbamothioyl-4-fluorophenyl)pentanamide.
What is the SMILES notation for N-(3-carbamothioyl-4-fluorophenyl)pentanamide?
The canonical SMILES for N-(3-carbamothioyl-4-fluorophenyl)pentanamide is CCCCC(=O)Nc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of N-(3-carbamothioyl-4-fluorophenyl)pentanamide?
The InChIKey is WYTHFUMCBUWACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-2-3-4-11(16)15-8-5-6-10(13)9(7-8)12(14)17/h5-7H,2-4H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(3-carbamothioyl-4-fluorophenyl)pentanamide?
N-(3-carbamothioyl-4-fluorophenyl)pentanamide has a molecular weight of 254.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioyl-4-fluorophenyl)pentanamide is sourced from PubChem (CID 62316646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).