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

C10H11F3N2S — CID 63227391

IUPAC4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2S/c11-10(12,13)5-6-15-8-3-1-7(2-4-8)9(14)16/h1-4,15H,5-6H2,(H2,14,16)
InChIKeyVSSLVTGEXIAYED-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.69
Rot. Bonds4

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

4-(3,3,3-trifluoropropylamino)benzenecarbothioamide (PubChem CID 63227391) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
PubChem CID63227391
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Name4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2S/c11-10(12,13)5-6-15-8-3-1-7(2-4-8)9(14)16/h1-4,15H,5-6H2,(H2,14,16)
InChIKeyVSSLVTGEXIAYED-UHFFFAOYSA-N
XLogP2.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.69
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

4-fluoro-N-(3,3,3-trifluoropropyl)aniline
CID 57038239
4-(2-sulfamoylethylamino)benzenecarbothioamide
CID 43552530
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
4-(2-ethylsulfonylethylamino)benzenecarbothioamide
CID 114111069
4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 104761829
4-(ethylsulfonylamino)benzenecarbothioamide
CID 24696000
4-(trifluoromethylsulfonyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63226683
2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide
CID 115519806
4-(2-imidazol-1-ylethylamino)benzenecarbothioamide
CID 54951452
4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314669
4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261364
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropylamino)benzenecarbothioamide?
The IUPAC name of 4-(3,3,3-trifluoropropylamino)benzenecarbothioamide (CID 63227391) is 4-(3,3,3-trifluoropropylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(3,3,3-trifluoropropylamino)benzenecarbothioamide?
The canonical SMILES for 4-(3,3,3-trifluoropropylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCC(F)(F)F)cc1.
What is the InChIKey of 4-(3,3,3-trifluoropropylamino)benzenecarbothioamide?
The InChIKey is VSSLVTGEXIAYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c11-10(12,13)5-6-15-8-3-1-7(2-4-8)9(14)16/h1-4,15H,5-6H2,(H2,14,16).
What are the key properties of 4-(3,3,3-trifluoropropylamino)benzenecarbothioamide?
4-(3,3,3-trifluoropropylamino)benzenecarbothioamide has a molecular weight of 248.27 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropylamino)benzenecarbothioamide is sourced from PubChem (CID 63227391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).