4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide

C12H13F3N2OS — CID 55009098

IUPAC4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCN(CC(F)(F)F)C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H13F3N2OS/c1-2-17(7-12(13,14)15)11(18)9-5-3-8(4-6-9)10(16)19/h3-6H,2,7H2,1H3,(H2,16,19)
InChIKeyPWXBCAGZNQJCCN-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.35
Rot. Bonds4

About 4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide

4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55009098) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55009098
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCN(CC(F)(F)F)C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H13F3N2OS/c1-2-17(7-12(13,14)15)11(18)9-5-3-8(4-6-9)10(16)19/h3-6H,2,7H2,1H3,(H2,16,19)
InChIKeyPWXBCAGZNQJCCN-UHFFFAOYSA-N
XLogP2.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 107479787
N-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 78858694
N-benzyl-4-carbamothioyl-N-ethylbenzamide
CID 28983877
4-(difluoromethylsulfanyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78858692
3-amino-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55006686
4-carbamothioyl-N,N-bis(2-methylpropyl)benzamide
CID 61378658
4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
CID 54906063
N-ethyl-3-hydroxy-4-iodo-N-(2,2,2-trifluoroethyl)benzamide
CID 104627951
N-(2-amino-2-oxoethyl)-N-ethyl-4-fluorobenzamide
CID 103101753
N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78858632
N-(2,2-dimethylpropyl)-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 86890747
4-chloro-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane
CID 161395322

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide (CID 55009098) is 4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide is CCN(CC(F)(F)F)C(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is PWXBCAGZNQJCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-2-17(7-12(13,14)15)11(18)9-5-3-8(4-6-9)10(16)19/h3-6H,2,7H2,1H3,(H2,16,19).
What are the key properties of 4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide?
4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 290.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55009098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).