N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide

C10H9F3N2OS — CID 24705607

IUPACN-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide
SMILESNC(=S)c1ccccc1NC(=O)CC(F)(F)F
InChIInChI=1S/C10H9F3N2OS/c11-10(12,13)5-8(16)15-7-4-2-1-3-6(7)9(14)17/h1-4H,5H2,(H2,14,17)(H,15,16)
InChIKeySCZRGHNVYPYJPR-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.21
Rot. Bonds3

About N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide

N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide (PubChem CID 24705607) has the molecular formula C10H9F3N2OS and a molecular weight of 262.26 g/mol. Its IUPAC name is N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide
PubChem CID24705607
Molecular FormulaC10H9F3N2OS
Molecular Weight262.26 g/mol
Exact Mass262.04
IUPAC NameN-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide
SMILESNC(=S)c1ccccc1NC(=O)CC(F)(F)F
InChIInChI=1S/C10H9F3N2OS/c11-10(12,13)5-8(16)15-7-4-2-1-3-6(7)9(14)17/h1-4H,5H2,(H2,14,17)(H,15,16)
InChIKeySCZRGHNVYPYJPR-UHFFFAOYSA-N
XLogP2.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.21
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-(2-carbamothioylphenyl)-3-hydroxypropanamide
CID 43165081
N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide
CID 82015332
N-(2-carbamothioylphenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 29002285
N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 43105337
2-aminoacetic acid;2-[(2-hydroxyacetyl)amino]benzamide
CID 175957439
N-(2-carbamothioylphenyl)-2-[methyl(2-methylbutan-2-yl)amino]acetamide
CID 63981248
N-(2-carbamothioylphenyl)-2-hydroxybenzamide
CID 24692803
N-(3-carbamothioylphenyl)-3,3,3-trifluoropropanamide
CID 24692503
2-(3-aminopropanoylamino)benzamide
CID 22692052
N-(2-carbamothioylphenyl)-2-(2-propoxyethoxy)acetamide
CID 63685097
N-(2-carbamothioylphenyl)-3-(2-oxopyrrolidin-1-yl)propanamide
CID 24698981
N-(2-carbamothioylphenyl)-2-(3-methylbutoxy)acetamide
CID 24707112

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide (CID 24705607) is N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide is NC(=S)c1ccccc1NC(=O)CC(F)(F)F.
What is the InChIKey of N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide?
The InChIKey is SCZRGHNVYPYJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2OS/c11-10(12,13)5-8(16)15-7-4-2-1-3-6(7)9(14)17/h1-4H,5H2,(H2,14,17)(H,15,16).
What are the key properties of N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide?
N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide has a molecular weight of 262.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 24705607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).