3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide

C18H16BrN3O4S — CID 3291955

IUPAC3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCCOc1ccc(NC(=S)NC(=O)C=Cc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN3O4S/c1-2-26-14-8-9-15(16(11-14)22(24)25)20-18(27)21-17(23)10-5-12-3-6-13(19)7-4-12/h3-11H,2H2,1H3,(H2,20,21,23,27)
InChIKeyDQMKUTVBPVMUPA-UHFFFAOYSA-N
MW450.31 g/mol
LogP4.28
Rot. Bonds6

About 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide

3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 3291955) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
PubChem CID3291955
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Name3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCCOc1ccc(NC(=S)NC(=O)C=Cc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN3O4S/c1-2-26-14-8-9-15(16(11-14)22(24)25)20-18(27)21-17(23)10-5-12-3-6-13(19)7-4-12/h3-11H,2H2,1H3,(H2,20,21,23,27)
InChIKeyDQMKUTVBPVMUPA-UHFFFAOYSA-N
XLogP4.28
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6234632
N-(4-ethoxy-2-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2933763
(E)-3-(4-tert-butylphenyl)-N-(4-ethoxy-2-nitrophenyl)prop-2-enamide
CID 6027037
N-(4-ethoxy-2-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2931629
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2851049
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4948422
N-(4-methoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 2931371
5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 17353287
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
CID 7175755
1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
CID 17299742
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide (CID 3291955) is 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide is CCOc1ccc(NC(=S)NC(=O)C=Cc2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is DQMKUTVBPVMUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-2-26-14-8-9-15(16(11-14)22(24)25)20-18(27)21-17(23)10-5-12-3-6-13(19)7-4-12/h3-11H,2H2,1H3,(H2,20,21,23,27).
What are the key properties of 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide?
3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 450.31 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3291955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).