N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide

C14H10FN3O3S — CID 4644221

IUPACN-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O3S/c15-10-4-2-5-11(8-10)16-14(22)17-13(19)9-3-1-6-12(7-9)18(20)21/h1-8H,(H2,16,17,19,22)
InChIKeyCNSGTWZSUDOORU-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.86
Rot. Bonds3

About N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide

N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 4644221) has the molecular formula C14H10FN3O3S and a molecular weight of 319.32 g/mol. Its IUPAC name is N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide
PubChem CID4644221
Molecular FormulaC14H10FN3O3S
Molecular Weight319.32 g/mol
Exact Mass319.04
IUPAC NameN-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O3S/c15-10-4-2-5-11(8-10)16-14(22)17-13(19)9-3-1-6-12(7-9)18(20)21/h1-8H,(H2,16,17,19,22)
InChIKeyCNSGTWZSUDOORU-UHFFFAOYSA-N
XLogP2.86
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-Phenyl-N-benzoylthiourea
CID 728148
3-nitro-N-(1-pyrrolidinylcarbonothioyl)benzamide
CID 805432
N-(((4-Methylphenyl)amino)thioxomethyl)benzamide
CID 2787704
N-(((2-Methylphenyl)amino)thioxomethyl)benzamide
CID 693365
4'-Fluoro-3-nitrobenzanilide
CID 765293
N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
1-Benzoyl-3-(alpha,alpha,alpha-trifluoro-ortho-tolyl)-2-thiourea
CID 3410064
4'-Fluoro-4-nitrobenzanilide
CID 306568
3-Nitrobenzanilide
CID 347755
N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide
CID 801995
N-(azepan-1-ylcarbonothioyl)-3-nitrobenzamide
CID 916838

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide (CID 4644221) is N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is CNSGTWZSUDOORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3S/c15-10-4-2-5-11(8-10)16-14(22)17-13(19)9-3-1-6-12(7-9)18(20)21/h1-8H,(H2,16,17,19,22).
What are the key properties of N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide?
N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 319.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 4644221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).