(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

C20H14BrN3O3S — CID 6235002

IUPAC(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C20H14BrN3O3S/c21-17-12-15(24(26)27)9-10-18(17)22-20(28)23-19(25)11-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-12H,(H2,22,23,25,28)/b11-8+
InChIKeyBIWPHYMRAOMBQX-DHZHZOJOSA-N
MW456.32 g/mol
LogP5.04
Rot. Bonds4

About (E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 6235002) has the molecular formula C20H14BrN3O3S and a molecular weight of 456.32 g/mol. Its IUPAC name is (E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID6235002
Molecular FormulaC20H14BrN3O3S
Molecular Weight456.32 g/mol
Exact Mass454.99
IUPAC Name(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C20H14BrN3O3S/c21-17-12-15(24(26)27)9-10-18(17)22-20(28)23-19(25)11-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-12H,(H2,22,23,25,28)/b11-8+
InChIKeyBIWPHYMRAOMBQX-DHZHZOJOSA-N
XLogP5.04
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.04
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-phenylprop-2-enamide
CID 4945787
N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22779174
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2851049
3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508499
(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234792
N-[(2-fluorophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4927958
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760
N'-(3-naphthalen-1-ylprop-2-enoyl)-3-nitrobenzohydrazide
CID 5191128
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551
(E)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508069

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (CID 6235002) is (E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is O=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of (E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is BIWPHYMRAOMBQX-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H14BrN3O3S/c21-17-12-15(24(26)27)9-10-18(17)22-20(28)23-19(25)11-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-12H,(H2,22,23,25,28)/b11-8+.
What are the key properties of (E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 456.32 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 6235002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).