3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide

C14H9F3N2OS — CID 62812174

IUPAC3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESNC(=S)c1cccc(C(=O)Nc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C14H9F3N2OS/c15-10-5-9(6-11(16)12(10)17)19-14(20)8-3-1-2-7(4-8)13(18)21/h1-6H,(H2,18,21)(H,19,20)
InChIKeyRXYZBWITKCOYED-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.99
Rot. Bonds3

About 3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide

3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 62812174) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID62812174
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESNC(=S)c1cccc(C(=O)Nc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C14H9F3N2OS/c15-10-5-9(6-11(16)12(10)17)19-14(20)8-3-1-2-7(4-8)13(18)21/h1-6H,(H2,18,21)(H,19,20)
InChIKeyRXYZBWITKCOYED-UHFFFAOYSA-N
XLogP2.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 55118892
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
3-carbamothioyl-N-(3-iodophenyl)benzamide
CID 28977640
3-carbamothioyl-N-pyridin-4-ylbenzamide
CID 24700505
3-carbamothioyl-N-(5-chloro-2-fluorophenyl)benzamide
CID 43438538
3-carbamothioyl-N-pyrimidin-5-ylbenzamide
CID 107588773
3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate
CID 123569358
4-carbamothioyl-N-(3,4-difluorophenyl)benzamide
CID 24706077
N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide
CID 107728355
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
N-(3-carbamothioylphenyl)-4-hydroxybenzamide
CID 24695389
4-amino-3,5-difluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 63185686

Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide (CID 62812174) is 3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide is NC(=S)c1cccc(C(=O)Nc2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is RXYZBWITKCOYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c15-10-5-9(6-11(16)12(10)17)19-14(20)8-3-1-2-7(4-8)13(18)21/h1-6H,(H2,18,21)(H,19,20).
What are the key properties of 3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide?
3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 310.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 62812174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).