4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide

C12H13F3N2O2S2 — CID 106217527

IUPAC4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1S(=O)(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C12H13F3N2O2S2/c1-7-2-3-8(10(16)20)6-9(7)21(18,19)17-11(4-5-11)12(13,14)15/h2-3,6,17H,4-5H2,1H3,(H2,16,20)
InChIKeyIHEHXYDDPJHHET-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.00
Rot. Bonds4

About 4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide

4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide (PubChem CID 106217527) has the molecular formula C12H13F3N2O2S2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide
PubChem CID106217527
Molecular FormulaC12H13F3N2O2S2
Molecular Weight338.38 g/mol
Exact Mass338.04
IUPAC Name4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1S(=O)(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C12H13F3N2O2S2/c1-7-2-3-8(10(16)20)6-9(7)21(18,19)17-11(4-5-11)12(13,14)15/h2-3,6,17H,4-5H2,1H3,(H2,16,20)
InChIKeyIHEHXYDDPJHHET-UHFFFAOYSA-N
XLogP2.00
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106208577
2-amino-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 114158366
2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218435
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
4-bromo-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106214877
5-amino-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106208576
4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid
CID 106208573
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240
3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218679
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
3-amino-4-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 114158343
3-(aminomethyl)-2,5-dichloro-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218763

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide (CID 106217527) is 4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide is Cc1ccc(C(N)=S)cc1S(=O)(=O)NC1(C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide?
The InChIKey is IHEHXYDDPJHHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S2/c1-7-2-3-8(10(16)20)6-9(7)21(18,19)17-11(4-5-11)12(13,14)15/h2-3,6,17H,4-5H2,1H3,(H2,16,20).
What are the key properties of 4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide?
4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide has a molecular weight of 338.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106217527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).