(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

C19H17BrN4O5S — CID 17176414

IUPAC(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C19H17BrN4O5S/c1-12-5-7-16(15(20)9-12)29-11-18(26)22-23-19(30)21-17(25)8-6-13-3-2-4-14(10-13)24(27)28/h2-10H,11H2,1H3,(H,22,26)(H2,21,23,25,30)/b8-6+
InChIKeyPELVQTLFTLUGAW-SOFGYWHQSA-N
MW493.34 g/mol
LogP2.78
Rot. Bonds6

About (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17176414) has the molecular formula C19H17BrN4O5S and a molecular weight of 493.34 g/mol. Its IUPAC name is (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17176414
Molecular FormulaC19H17BrN4O5S
Molecular Weight493.34 g/mol
Exact Mass492.01
IUPAC Name(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C19H17BrN4O5S/c1-12-5-7-16(15(20)9-12)29-11-18(26)22-23-19(30)21-17(25)8-6-13-3-2-4-14(10-13)24(27)28/h2-10H,11H2,1H3,(H,22,26)(H2,21,23,25,30)/b8-6+
InChIKeyPELVQTLFTLUGAW-SOFGYWHQSA-N
XLogP2.78
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176402
(E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 17176125
2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4503735
(E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17176378
(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6232718
(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6295518
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-N'-[2-(2-methoxyphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 7943372
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4504677
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176185
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3356922

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17176414) is (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is Cc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is PELVQTLFTLUGAW-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H17BrN4O5S/c1-12-5-7-16(15(20)9-12)29-11-18(26)22-23-19(30)21-17(25)8-6-13-3-2-4-14(10-13)24(27)28/h2-10H,11H2,1H3,(H,22,26)(H2,21,23,25,30)/b8-6+.
What are the key properties of (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 493.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17176414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).