N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide

C15H21FN2OS — CID 63832914

IUPACN-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)Nc1ccc(F)c(C(N)=S)c1)C(C)(C)C
InChIInChI=1S/C15H21FN2OS/c1-9(15(2,3)4)7-13(19)18-10-5-6-12(16)11(8-10)14(17)20/h5-6,8-9H,7H2,1-4H3,(H2,17,20)(H,18,19)
InChIKeyJVGMPWZAMNHXBL-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.47
Rot. Bonds4

About N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide

N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide (PubChem CID 63832914) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide
PubChem CID63832914
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC NameN-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)Nc1ccc(F)c(C(N)=S)c1)C(C)(C)C
InChIInChI=1S/C15H21FN2OS/c1-9(15(2,3)4)7-13(19)18-10-5-6-12(16)11(8-10)14(17)20/h5-6,8-9H,7H2,1-4H3,(H2,17,20)(H,18,19)
InChIKeyJVGMPWZAMNHXBL-UHFFFAOYSA-N
XLogP3.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.47
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)-3,4,4-trimethylpentanamide
CID 63834446
5-(3-aminobutanoylamino)-2-fluorobenzamide
CID 60837810
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
N-(3-carbamothioyl-4-fluorophenyl)pentanamide
CID 62316646
2-fluoro-5-(2,3,3-trimethylbutylamino)benzamide
CID 114270471
N-(3-carbamothioyl-4-fluorophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80722310
N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide
CID 62716666
N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83136542
3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea
CID 79160236
N-(6-fluoro-3-pyridinyl)-3,4,4-trimethylpentanamide
CID 103789664
5-(4-aminobutanoylamino)-2-fluorobenzamide
CID 43706573
5-[[2-(butan-2-ylamino)acetyl]amino]-2-fluorobenzamide
CID 60853756

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide?
The IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide (CID 63832914) is N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide?
The canonical SMILES for N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide is CC(CC(=O)Nc1ccc(F)c(C(N)=S)c1)C(C)(C)C.
What is the InChIKey of N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide?
The InChIKey is JVGMPWZAMNHXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-9(15(2,3)4)7-13(19)18-10-5-6-12(16)11(8-10)14(17)20/h5-6,8-9H,7H2,1-4H3,(H2,17,20)(H,18,19).
What are the key properties of N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide?
N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide has a molecular weight of 296.41 g/mol, XLogP of 3.47, 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)-3,4,4-trimethylpentanamide is sourced from PubChem (CID 63832914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).