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

C21H22N4O5S — CID 17176378

IUPAC(E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H22N4O5S/c1-14(2)16-7-9-18(10-8-16)30-13-20(27)23-24-21(31)22-19(26)11-6-15-4-3-5-17(12-15)25(28)29/h3-12,14H,13H2,1-2H3,(H,23,27)(H2,22,24,26,31)/b11-6+
InChIKeyFXPWFMOLLQEAKQ-IZZDOVSWSA-N
MW442.50 g/mol
LogP2.83
Rot. Bonds7

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

(E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide (PubChem CID 17176378) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
PubChem CID17176378
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name(E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H22N4O5S/c1-14(2)16-7-9-18(10-8-16)30-13-20(27)23-24-21(31)22-19(26)11-6-15-4-3-5-17(12-15)25(28)29/h3-12,14H,13H2,1-2H3,(H,23,27)(H2,22,24,26,31)/b11-6+
InChIKeyFXPWFMOLLQEAKQ-IZZDOVSWSA-N
XLogP2.83
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.83
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)-3-(4-chlorophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17195854
(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176414
(E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187354
(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17176458
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176402
(E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17176076
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871027
(E)-N'-[2-(2-methoxyphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 7943372
(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176422
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 5090258
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide (CID 17176378) is (E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide is CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The InChIKey is FXPWFMOLLQEAKQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-14(2)16-7-9-18(10-8-16)30-13-20(27)23-24-21(31)22-19(26)11-6-15-4-3-5-17(12-15)25(28)29/h3-12,14H,13H2,1-2H3,(H,23,27)(H2,22,24,26,31)/b11-6+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide has a molecular weight of 442.50 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17176378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).