S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate

C17H16FN3O4S — CID 11545317

IUPACS-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate
SMILESCc1cc(F)ccc1N(C)C(=O)SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16FN3O4S/c1-11-9-12(18)7-8-14(11)20(2)17(23)26-10-16(22)19-13-5-3-4-6-15(13)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyKUVVQCGIPSBSJC-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.97
Rot. Bonds5

About S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate

S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate (PubChem CID 11545317) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate.

Molecular Properties

Compound NameS-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate
PubChem CID11545317
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC NameS-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate
SMILESCc1cc(F)ccc1N(C)C(=O)SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16FN3O4S/c1-11-9-12(18)7-8-14(11)20(2)17(23)26-10-16(22)19-13-5-3-4-6-15(13)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyKUVVQCGIPSBSJC-UHFFFAOYSA-N
XLogP3.97
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.97
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'}

Analyze S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[2-(2-nitroanilino)-2-oxoethyl] N-(3-chloro-2-fluorophenyl)-N-methylcarbamothioate
CID 11494973
2-[(3-fluorophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide
CID 8961830
N-(2-nitrophenyl)-2-(N,2,5-trimethylanilino)acetamide
CID 47060051
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-(4-fluoro-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751875
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide
CID 52690735
2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)acetamide
CID 8965861
N-(5-fluoro-2-nitrophenyl)-2-(methylamino)acetamide
CID 78914527
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9394683
2,4-difluoro-N-(2-nitrophenyl)benzamide
CID 4779161

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate?
The IUPAC name of S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate (CID 11545317) is S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate.
What is the SMILES notation for S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate?
The canonical SMILES for S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate is Cc1cc(F)ccc1N(C)C(=O)SCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate?
The InChIKey is KUVVQCGIPSBSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c1-11-9-12(18)7-8-14(11)20(2)17(23)26-10-16(22)19-13-5-3-4-6-15(13)21(24)25/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate?
S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate has a molecular weight of 377.40 g/mol, XLogP of 3.97, 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-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate is sourced from PubChem (CID 11545317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).