N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride

C7H4ClFN2O2S — CID 135378563

IUPACN-(3-fluoro-4-nitrophenyl)carbamothioyl chloride
SMILESO=[N+]([O-])c1ccc(NC(=S)Cl)cc1F
InChIInChI=1S/C7H4ClFN2O2S/c8-7(14)10-4-1-2-6(11(12)13)5(9)3-4/h1-3H,(H,10,14)
InChIKeyWTFDVCPARYBXIC-UHFFFAOYSA-N
MW234.64 g/mol
LogP2.67
Rot. Bonds2

About N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride

N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride (PubChem CID 135378563) has the molecular formula C7H4ClFN2O2S and a molecular weight of 234.64 g/mol. Its IUPAC name is N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride.

Molecular Properties

Compound NameN-(3-fluoro-4-nitrophenyl)carbamothioyl chloride
PubChem CID135378563
Molecular FormulaC7H4ClFN2O2S
Molecular Weight234.64 g/mol
Exact Mass233.97
IUPAC NameN-(3-fluoro-4-nitrophenyl)carbamothioyl chloride
SMILESO=[N+]([O-])c1ccc(NC(=S)Cl)cc1F
InChIInChI=1S/C7H4ClFN2O2S/c8-7(14)10-4-1-2-6(11(12)13)5(9)3-4/h1-3H,(H,10,14)
InChIKeyWTFDVCPARYBXIC-UHFFFAOYSA-N
XLogP2.67
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-bromo-N-(3-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 114328999
2,5-dichloro-N-(3-fluoro-4-nitrophenyl)pyridine-4-carboxamide
CID 114918756
5-chloro-N-(3-fluoro-4-nitrophenyl)pyrazine-2-carboxamide
CID 107372132
3-bromo-4-chloro-N-(3-fluoro-4-nitrophenyl)benzamide
CID 103852321
2-chloro-N-(3-fluoro-4-nitrophenyl)furan-3-carboxamide
CID 106687096
N-(3-fluoro-4-nitrophenyl)pyrazine-2-carboxamide
CID 110461743
N-(3-fluoro-4-nitrophenyl)piperidine-1-carboxamide
CID 116657035
2,4-dibromo-N-(3-fluoro-4-nitrophenyl)benzamide
CID 103886725
2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427829
N-(3,4-dichlorophenyl)-3-fluoro-4-nitrobenzamide
CID 62680379
1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea
CID 17374901
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride?
The IUPAC name of N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride (CID 135378563) is N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride.
What is the SMILES notation for N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride?
The canonical SMILES for N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride is O=[N+]([O-])c1ccc(NC(=S)Cl)cc1F.
What is the InChIKey of N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride?
The InChIKey is WTFDVCPARYBXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFN2O2S/c8-7(14)10-4-1-2-6(11(12)13)5(9)3-4/h1-3H,(H,10,14).
What are the key properties of N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride?
N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride has a molecular weight of 234.64 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride is sourced from PubChem (CID 135378563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).