2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide

C10H12F3N3O2S2 — CID 114808520

IUPAC2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCCNS(=O)(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C10H12F3N3O2S2/c1-2-15-20(17,18)16-8-4-3-6(10(11,12)13)5-7(8)9(14)19/h3-5,15-16H,2H2,1H3,(H2,14,19)
InChIKeyIJIGPAVBRPYROI-UHFFFAOYSA-N
MW327.35 g/mol
LogP1.61
Rot. Bonds5

About 2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide

2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 114808520) has the molecular formula C10H12F3N3O2S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID114808520
Molecular FormulaC10H12F3N3O2S2
Molecular Weight327.35 g/mol
Exact Mass327.03
IUPAC Name2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCCNS(=O)(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C10H12F3N3O2S2/c1-2-15-20(17,18)16-8-4-3-6(10(11,12)13)5-7(8)9(14)19/h3-5,15-16H,2H2,1H3,(H2,14,19)
InChIKeyIJIGPAVBRPYROI-UHFFFAOYSA-N
XLogP1.61
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide
CID 114808511
2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 114808524
2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide
CID 43546238
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
CID 60810513
2-(methylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114806531
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 79361318
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide
CID 107939065
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 115911387
2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 106292938
2-(methylamino)-5-(trifluoromethyl)benzamide
CID 71246779
2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 106256382

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide (CID 114808520) is 2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide is CCNS(=O)(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of 2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is IJIGPAVBRPYROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S2/c1-2-15-20(17,18)16-8-4-3-6(10(11,12)13)5-7(8)9(14)19/h3-5,15-16H,2H2,1H3,(H2,14,19).
What are the key properties of 2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide?
2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 327.35 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 114808520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).