S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate

C16H13ClFN3O4S — CID 11494973

IUPACS-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate
SMILESCN(C(=O)SCC(=O)Nc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1F
InChIInChI=1S/C16H13ClFN3O4S/c1-20(13-8-4-5-10(17)15(13)18)16(23)26-9-14(22)19-11-6-2-3-7-12(11)21(24)25/h2-8H,9H2,1H3,(H,19,22)
InChIKeyCFAKJSGRQLJTCG-UHFFFAOYSA-N
MW397.82 g/mol
LogP4.32
Rot. Bonds5

About S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate

S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate (PubChem CID 11494973) has the molecular formula C16H13ClFN3O4S and a molecular weight of 397.82 g/mol. Its IUPAC name is S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate.

Molecular Properties

Compound NameS-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate
PubChem CID11494973
Molecular FormulaC16H13ClFN3O4S
Molecular Weight397.82 g/mol
Exact Mass397.03
IUPAC NameS-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate
SMILESCN(C(=O)SCC(=O)Nc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1F
InChIInChI=1S/C16H13ClFN3O4S/c1-20(13-8-4-5-10(17)15(13)18)16(23)26-9-14(22)19-11-6-2-3-7-12(11)21(24)25/h2-8H,9H2,1H3,(H,19,22)
InChIKeyCFAKJSGRQLJTCG-UHFFFAOYSA-N
XLogP4.32
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate
CID 11545317
2-(2-chlorophenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2498766
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-[(3-fluorophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide
CID 8961830
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 55766229
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 2228601
3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43238017
2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 114270039
2-(2-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2903228
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9394683
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
2-(2-aminopropylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 66219199

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate?
The IUPAC name of S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate (CID 11494973) is S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate.
What is the SMILES notation for S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate?
The canonical SMILES for S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate is CN(C(=O)SCC(=O)Nc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1F.
What is the InChIKey of S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate?
The InChIKey is CFAKJSGRQLJTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O4S/c1-20(13-8-4-5-10(17)15(13)18)16(23)26-9-14(22)19-11-6-2-3-7-12(11)21(24)25/h2-8H,9H2,1H3,(H,19,22).
What are the key properties of S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate?
S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate has a molecular weight of 397.82 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate is sourced from PubChem (CID 11494973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).