3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide

C16H14F3N5O4S — CID 22139999

IUPAC3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide
SMILESNC(=S)CCN(Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H14F3N5O4S/c17-16(18,19)10-8-12(23(25)26)15(13(9-10)24(27)28)21-22(7-6-14(20)29)11-4-2-1-3-5-11/h1-5,8-9,21H,6-7H2,(H2,20,29)
InChIKeyZYUSIWGSLIKNQQ-UHFFFAOYSA-N
MW429.38 g/mol
LogP4.03
Rot. Bonds8

About 3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide

3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide (PubChem CID 22139999) has the molecular formula C16H14F3N5O4S and a molecular weight of 429.38 g/mol. Its IUPAC name is 3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide.

Molecular Properties

Compound Name3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide
PubChem CID22139999
Molecular FormulaC16H14F3N5O4S
Molecular Weight429.38 g/mol
Exact Mass429.07
IUPAC Name3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide
SMILESNC(=S)CCN(Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H14F3N5O4S/c17-16(18,19)10-8-12(23(25)26)15(13(9-10)24(27)28)21-22(7-6-14(20)29)11-4-2-1-3-5-11/h1-5,8-9,21H,6-7H2,(H2,20,29)
InChIKeyZYUSIWGSLIKNQQ-UHFFFAOYSA-N
XLogP4.03
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Benzenamine, 2,2'-azobis(6-nitro-N-propyl-4-(trifluoromethyl)-
CID 5488500
2,6-Dinitro-4-trifluoromethyl-N-cyclohexylaniline
CID 544516
N-{2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl}-N'-(3-fluorophenyl)thiourea
CID 2803879
Kobe2602
CID 3827738
Cyto2E10
CID 3788989
2,6-dinitro-N-phenyl-4-(trifluoromethyl)aniline
CID 339116
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 2803875
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydropyrazol-5-amine
CID 135420510
3-[2,6-bisnitro-4-(trifluoromethyl)anilino]-1-(3-methylphenyl)-4,5-dihydro-1H-pyrazole
CID 135443268
N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2847771
N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-benzenediamine
CID 2928153
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 9704633

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide?
The IUPAC name of 3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide (CID 22139999) is 3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide.
What is the SMILES notation for 3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide?
The canonical SMILES for 3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide is NC(=S)CCN(Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide?
The InChIKey is ZYUSIWGSLIKNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O4S/c17-16(18,19)10-8-12(23(25)26)15(13(9-10)24(27)28)21-22(7-6-14(20)29)11-4-2-1-3-5-11/h1-5,8-9,21H,6-7H2,(H2,20,29).
What are the key properties of 3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide?
3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide has a molecular weight of 429.38 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide is sourced from PubChem (CID 22139999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).