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

C16H12BrN3O3S — CID 4945787

IUPACN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H12BrN3O3S/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/h1-10H,(H2,18,19,21,24)
InChIKeyMZSIBJDCJNOCKY-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.88
Rot. Bonds4

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

N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 4945787) has the molecular formula C16H12BrN3O3S and a molecular weight of 406.26 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID4945787
Molecular FormulaC16H12BrN3O3S
Molecular Weight406.26 g/mol
Exact Mass404.98
IUPAC NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H12BrN3O3S/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/h1-10H,(H2,18,19,21,24)
InChIKeyMZSIBJDCJNOCKY-UHFFFAOYSA-N
XLogP3.88
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2851049
(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6235002
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3956085
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176173
(E)-N-[(2-fluorophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187202
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22779174
methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 17187188

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 4945787) is N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is MZSIBJDCJNOCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3S/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/h1-10H,(H2,18,19,21,24).
What are the key properties of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide?
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 406.26 g/mol, XLogP of 3.88, 4 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-phenylprop-2-enamide is sourced from PubChem (CID 4945787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).