N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide

C14H8F4N2O2S — CID 72942556

IUPACN-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide
SMILESO=[N+]([O-])c1cc(NC(=S)c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C14H8F4N2O2S/c15-11-6-5-10(7-12(11)20(21)22)19-13(23)8-1-3-9(4-2-8)14(16,17)18/h1-7H,(H,19,23)
InChIKeyNCNYCESSFLPNOH-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.54
Rot. Bonds3

About N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide

N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 72942556) has the molecular formula C14H8F4N2O2S and a molecular weight of 344.29 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID72942556
Molecular FormulaC14H8F4N2O2S
Molecular Weight344.29 g/mol
Exact Mass344.02
IUPAC NameN-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide
SMILESO=[N+]([O-])c1cc(NC(=S)c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C14H8F4N2O2S/c15-11-6-5-10(7-12(11)20(21)22)19-13(23)8-1-3-9(4-2-8)14(16,17)18/h1-7H,(H,19,23)
InChIKeyNCNYCESSFLPNOH-UHFFFAOYSA-N
XLogP4.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(4-fluoro-3-nitroanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9099829
3-fluoro-N-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)benzamide
CID 67040567
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea
CID 17374901
4-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 43708425
N'-(4-chloro-3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108512875
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
3,5-dichloro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 3323861
2-amino-3,3,3-trifluoro-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide
CID 79796657
4-(difluoromethoxy)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696939
N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 43422996

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide (CID 72942556) is N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide is O=[N+]([O-])c1cc(NC(=S)c2ccc(C(F)(F)F)cc2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is NCNYCESSFLPNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2O2S/c15-11-6-5-10(7-12(11)20(21)22)19-13(23)8-1-3-9(4-2-8)14(16,17)18/h1-7H,(H,19,23).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide?
N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 344.29 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 72942556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).