2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide

C11H12F3N3O2S2 — CID 114808524

IUPAC2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1NS(=O)(=O)NC1CC1
InChIInChI=1S/C11H12F3N3O2S2/c12-11(13,14)6-1-4-9(8(5-6)10(15)20)17-21(18,19)16-7-2-3-7/h1,4-5,7,16-17H,2-3H2,(H2,15,20)
InChIKeySXZMZUOKULYPCA-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.75
Rot. Bonds5

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

2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 114808524) has the molecular formula C11H12F3N3O2S2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID114808524
Molecular FormulaC11H12F3N3O2S2
Molecular Weight339.36 g/mol
Exact Mass339.03
IUPAC Name2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1NS(=O)(=O)NC1CC1
InChIInChI=1S/C11H12F3N3O2S2/c12-11(13,14)6-1-4-9(8(5-6)10(15)20)17-21(18,19)16-7-2-3-7/h1,4-5,7,16-17H,2-3H2,(H2,15,20)
InChIKeySXZMZUOKULYPCA-UHFFFAOYSA-N
XLogP1.75
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.75
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

4-(Aminomethyl)-2-(trifluoromethyl)aniline
CID 55255909
N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl] methanesulfonamide
CID 61319180
N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 138970366
N-[2-[(1R)-1-amino-2-methylpropyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 138970367
N-[2-[(R)-amino(phenyl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 138970368
N-[4-(aminomethyl)-2-methylphenyl]methane-sulfonamide
CID 21097530
N-(propan-2-ylsulfamoyl)-2-(trifluoromethyl)aniline
CID 12503957
4-[2-(Trifluoromethanesulfonamido)ethan-1-yl]aniline
CID 21190247
2-(Aminomethyl)-4-(trifluoromethyl)aniline
CID 26596734
N-[4-(aminomethyl)phenyl]-1,1-difluoromethanesulfonamide
CID 28606483
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide
CID 58118618
N-[4-(1-amino-ethyl)-5-fluoro-2-methyl-phenyl]-methanesulfonamide
CID 58118636

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide (CID 114808524) is 2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1NS(=O)(=O)NC1CC1.
What is the InChIKey of 2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is SXZMZUOKULYPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S2/c12-11(13,14)6-1-4-9(8(5-6)10(15)20)17-21(18,19)16-7-2-3-7/h1,4-5,7,16-17H,2-3H2,(H2,15,20).
What are the key properties of 2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide?
2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 339.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 114808524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).