N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide

C16H14BrN3O3S — CID 4945760

IUPACN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H14BrN3O3S/c17-13-10-12(20(22)23)7-8-14(13)18-16(24)19-15(21)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H2,18,19,21,24)
InChIKeyDLEXJSFNDCLTRX-UHFFFAOYSA-N
MW408.28 g/mol
LogP3.80
Rot. Bonds5

About N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide

N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 4945760) has the molecular formula C16H14BrN3O3S and a molecular weight of 408.28 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID4945760
Molecular FormulaC16H14BrN3O3S
Molecular Weight408.28 g/mol
Exact Mass406.99
IUPAC NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H14BrN3O3S/c17-13-10-12(20(22)23)7-8-14(13)18-16(24)19-15(21)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H2,18,19,21,24)
InChIKeyDLEXJSFNDCLTRX-UHFFFAOYSA-N
XLogP3.80
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.80
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-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 1293209
ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4945842
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4945787
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22779174
N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555564
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6235002
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide
CID 4945834
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4627861
N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide (CID 4945760) is N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is DLEXJSFNDCLTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3S/c17-13-10-12(20(22)23)7-8-14(13)18-16(24)19-15(21)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H2,18,19,21,24).
What are the key properties of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 408.28 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 4945760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).