N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide

C12H15FN2OS — CID 55057586

IUPACN-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C12H15FN2OS/c1-3-7(2)12(16)15-8-4-5-10(13)9(6-8)11(14)17/h4-7H,3H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyWHWJNLYIYCNHGW-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.44
Rot. Bonds4

About N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide

N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide (PubChem CID 55057586) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
PubChem CID55057586
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC NameN-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C12H15FN2OS/c1-3-7(2)12(16)15-8-4-5-10(13)9(6-8)11(14)17/h4-7H,3H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyWHWJNLYIYCNHGW-UHFFFAOYSA-N
XLogP2.44
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.44
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-amino-4-fluorophenyl)-2-methylbutanamide
CID 16795322
N-(3-carbamothioyl-4-fluorophenyl)pentanamide
CID 62316646
3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea
CID 79160236
5-(2-aminopropanoylamino)-2-fluorobenzamide
CID 43706569
5-[(6-amino-2-methylheptanoyl)amino]-2-fluorobenzamide
CID 65290752
N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide
CID 63832914
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
5-[(2-amino-3-methylbutanoyl)amino]-2-fluorobenzamide
CID 43706561
5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide
CID 61180405
3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897829
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-fluorobenzamide
CID 61180404
5-[[(2S)-2-aminopentanoyl]amino]-2-fluorobenzamide
CID 107568539

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide?
The IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide (CID 55057586) is N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide.
What is the SMILES notation for N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide?
The canonical SMILES for N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide is CCC(C)C(=O)Nc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide?
The InChIKey is WHWJNLYIYCNHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-3-7(2)12(16)15-8-4-5-10(13)9(6-8)11(14)17/h4-7H,3H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide?
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide has a molecular weight of 254.33 g/mol, XLogP of 2.44, 4 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)-2-methylbutanamide is sourced from PubChem (CID 55057586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).