2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide

C10H10ClF3N2S — CID 63226817

IUPAC2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCC(F)(F)F)cc1Cl
InChIInChI=1S/C10H10ClF3N2S/c11-8-5-6(1-2-7(8)9(15)17)16-4-3-10(12,13)14/h1-2,5,16H,3-4H2,(H2,15,17)
InChIKeyZFKPJALOPLHRSJ-UHFFFAOYSA-N
MW282.72 g/mol
LogP3.34
Rot. Bonds4

About 2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide

2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide (PubChem CID 63226817) has the molecular formula C10H10ClF3N2S and a molecular weight of 282.72 g/mol. Its IUPAC name is 2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
PubChem CID63226817
Molecular FormulaC10H10ClF3N2S
Molecular Weight282.72 g/mol
Exact Mass282.02
IUPAC Name2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCC(F)(F)F)cc1Cl
InChIInChI=1S/C10H10ClF3N2S/c11-8-5-6(1-2-7(8)9(15)17)16-4-3-10(12,13)14/h1-2,5,16H,3-4H2,(H2,15,17)
InChIKeyZFKPJALOPLHRSJ-UHFFFAOYSA-N
XLogP3.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
2-(4-carbamothioyl-3-chloroanilino)ethylurea
CID 83121142
2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
CID 62947787
2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62949281
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
3-chloro-4-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64553780
3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
CID 55153574
2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide
CID 106237332
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515849
4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63227391
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
CID 62947448

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide (CID 63226817) is 2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide?
The InChIKey is ZFKPJALOPLHRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2S/c11-8-5-6(1-2-7(8)9(15)17)16-4-3-10(12,13)14/h1-2,5,16H,3-4H2,(H2,15,17).
What are the key properties of 2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide?
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide has a molecular weight of 282.72 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide is sourced from PubChem (CID 63226817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).