2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide

C13H17FN2O2S — CID 114839881

IUPAC2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide
SMILESCCCC(C(=O)Nc1ccc(F)c(OC)c1)C(N)=S
InChIInChI=1S/C13H17FN2O2S/c1-3-4-9(12(15)19)13(17)16-8-5-6-10(14)11(7-8)18-2/h5-7,9H,3-4H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyOKLIAUBIQJFLQE-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.48
Rot. Bonds6

About 2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide

2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide (PubChem CID 114839881) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide
PubChem CID114839881
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide
SMILESCCCC(C(=O)Nc1ccc(F)c(OC)c1)C(N)=S
InChIInChI=1S/C13H17FN2O2S/c1-3-4-9(12(15)19)13(17)16-8-5-6-10(14)11(7-8)18-2/h5-7,9H,3-4H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyOKLIAUBIQJFLQE-UHFFFAOYSA-N
XLogP2.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide
CID 114839886
3-(ethylamino)-N-(4-fluoro-3-methoxyphenyl)-2-methylpropanamide
CID 114839717
N-(3-bromo-4-fluorophenyl)-2-carbamothioylbutanamide
CID 104779003
ethyl N-(4-fluoro-3-methoxyphenyl)carbamate
CID 114840894
3-(4-fluoro-3-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114899105
(3Z)-3-amino-N-(4-fluoro-3-methoxyphenyl)-3-hydroxyiminopropanamide
CID 114840498
2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide
CID 82817487
2-carbamothioyl-N-pyrimidin-5-ylpentanamide
CID 107588767
5-[[(2S)-2-aminopentanoyl]amino]-2-fluorobenzamide
CID 107568539
N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide
CID 107600452
2-(ethylamino)-N-(4-fluoro-3-methoxyphenyl)acetamide
CID 114839640
2-amino-N-(4-fluoro-3-methoxyphenyl)-2-methylpropanamide
CID 114839711

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide?
The IUPAC name of 2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide (CID 114839881) is 2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide.
What is the SMILES notation for 2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide?
The canonical SMILES for 2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide is CCCC(C(=O)Nc1ccc(F)c(OC)c1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide?
The InChIKey is OKLIAUBIQJFLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-3-4-9(12(15)19)13(17)16-8-5-6-10(14)11(7-8)18-2/h5-7,9H,3-4H2,1-2H3,(H2,15,19)(H,16,17).
What are the key properties of 2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide?
2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide has a molecular weight of 284.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide is sourced from PubChem (CID 114839881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).