2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide

C11H14F3N3O2S2 — CID 43546238

IUPAC2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCS(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C11H14F3N3O2S2/c1-21(18,19)17-5-4-16-9-3-2-7(11(12,13)14)6-8(9)10(15)20/h2-3,6,16-17H,4-5H2,1H3,(H2,15,20)
InChIKeyHLPYHKDKSSJASN-UHFFFAOYSA-N
MW341.38 g/mol
LogP1.30
Rot. Bonds6

About 2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide

2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43546238) has the molecular formula C11H14F3N3O2S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43546238
Molecular FormulaC11H14F3N3O2S2
Molecular Weight341.38 g/mol
Exact Mass341.05
IUPAC Name2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCS(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C11H14F3N3O2S2/c1-21(18,19)17-5-4-16-9-3-2-7(11(12,13)14)6-8(9)10(15)20/h2-3,6,16-17H,4-5H2,1H3,(H2,15,20)
InChIKeyHLPYHKDKSSJASN-UHFFFAOYSA-N
XLogP1.30
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 114808520
2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 106292938
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
CID 60810513
2-[2-(propylamino)ethylamino]-5-(trifluoromethyl)benzamide
CID 62664652
3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
CID 114288202
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 79361318
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106
2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 114808524
2-(methanesulfonamido)-5-(trifluoromethyl)-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide
CID 166770507

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide (CID 43546238) is 2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide is CS(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of 2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is HLPYHKDKSSJASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S2/c1-21(18,19)17-5-4-16-9-3-2-7(11(12,13)14)6-8(9)10(15)20/h2-3,6,16-17H,4-5H2,1H3,(H2,15,20).
What are the key properties of 2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 341.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43546238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).