2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide

C11H9F7N2S — CID 106292938

IUPAC2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1NCC(F)(F)C(F)F
InChIInChI=1S/C11H9F7N2S/c12-9(13)10(14,15)4-20-7-2-1-5(11(16,17)18)3-6(7)8(19)21/h1-3,9,20H,4H2,(H2,19,21)
InChIKeyIKQSKEYNKRXKIK-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.65
Rot. Bonds5

About 2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide

2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 106292938) has the molecular formula C11H9F7N2S and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID106292938
Molecular FormulaC11H9F7N2S
Molecular Weight334.26 g/mol
Exact Mass334.04
IUPAC Name2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1NCC(F)(F)C(F)F
InChIInChI=1S/C11H9F7N2S/c12-9(13)10(14,15)4-20-7-2-1-5(11(16,17)18)3-6(7)8(19)21/h1-3,9,20H,4H2,(H2,19,21)
InChIKeyIKQSKEYNKRXKIK-UHFFFAOYSA-N
XLogP3.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dimethyl-quinoline-4-thiol
CID 790330
4,6-dimethylquinoline-2(1H)-thione
CID 2772318
1-Butyl-3-[4-(trifluoromethyl)phenyl]thiourea
CID 2349968
4-(Ethylamino)benzenecarbothioamide
CID 3008545
N-phenyl-N'-[3-(trifluoromethyl)benzyl]thiourea
CID 1471462
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,3-dihydro-1H-indole
CID 54230149
N-ethyl-4-(trifluoromethyl)aniline
CID 11252470
6-(Trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 12647571
N-(4-(Trifluoromethyl)phenyl)ethanethioamide
CID 4142013
1,2,3,4-Tetrahydroquinoline-8-carbothioamide
CID 12351895
1-[3,5-Bis(trifluoromethyl)phenyl]-3-ethylthiourea
CID 19649254
N-Methyl-4-(nonafluorobutyl)aniline
CID 71605503

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide (CID 106292938) is 2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1NCC(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is IKQSKEYNKRXKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F7N2S/c12-9(13)10(14,15)4-20-7-2-1-5(11(16,17)18)3-6(7)8(19)21/h1-3,9,20H,4H2,(H2,19,21).
What are the key properties of 2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide?
2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 334.26 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 106292938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).