2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide

C13H15F3N2OS — CID 115519806

IUPAC2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide
SMILESNC(=S)c1ccc(CC(=O)NCCCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)6-1-7-18-11(19)8-9-2-4-10(5-3-9)12(17)20/h2-5H,1,6-8H2,(H2,17,20)(H,18,19)
InChIKeyOOQUXHBRKLOSFJ-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.32
Rot. Bonds6

About 2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide

2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide (PubChem CID 115519806) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide
PubChem CID115519806
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide
SMILESNC(=S)c1ccc(CC(=O)NCCCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)6-1-7-18-11(19)8-9-2-4-10(5-3-9)12(17)20/h2-5H,1,6-8H2,(H2,17,20)(H,18,19)
InChIKeyOOQUXHBRKLOSFJ-UHFFFAOYSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide
CID 63591382
5-[[2-(4-carbamothioylphenyl)acetyl]amino]pentanamide
CID 106237086
2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide
CID 83120379
4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride
CID 119322430
2-(4-carbamothioylphenyl)-N-(2-cyclopentylethyl)acetamide
CID 63591386
methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate
CID 63591392
2-[4-(aminomethyl)phenyl]-N-(3,3,3-trifluoropropyl)acetamide
CID 63591393
2-(4-carbamothioylphenyl)-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 63613701
4-hydrazinyl-N-(4,4,4-trifluorobutyl)benzamide
CID 115522193
N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide
CID 115356330
N-(3-amino-3-sulfanylidenepropyl)-2-(4-fluorophenyl)acetamide
CID 62666877
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide (CID 115519806) is 2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide is NC(=S)c1ccc(CC(=O)NCCCC(F)(F)F)cc1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide?
The InChIKey is OOQUXHBRKLOSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c14-13(15,16)6-1-7-18-11(19)8-9-2-4-10(5-3-9)12(17)20/h2-5H,1,6-8H2,(H2,17,20)(H,18,19).
What are the key properties of 2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide?
2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide has a molecular weight of 304.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide is sourced from PubChem (CID 115519806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).