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

C22H24N4O5S — CID 17187333

IUPAC(E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N4O5S/c1-3-15(2)18-6-4-5-7-19(18)31-14-21(28)24-25-22(32)23-20(27)13-10-16-8-11-17(12-9-16)26(29)30/h4-13,15H,3,14H2,1-2H3,(H,24,28)(H2,23,25,27,32)/b13-10+
InChIKeyYOZFNLZVLKGQGV-JLHYYAGUSA-N
MW456.52 g/mol
LogP3.22
Rot. Bonds8

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

(E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17187333) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is (E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID17187333
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name(E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N4O5S/c1-3-15(2)18-6-4-5-7-19(18)31-14-21(28)24-25-22(32)23-20(27)13-10-16-8-11-17(12-9-16)26(29)30/h4-13,15H,3,14H2,1-2H3,(H,24,28)(H2,23,25,27,32)/b13-10+
InChIKeyYOZFNLZVLKGQGV-JLHYYAGUSA-N
XLogP3.22
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.22
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-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
CID 17187004
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3902782
(E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187354
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide
CID 4925750
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954149
(E)-3-(4-ethoxyphenyl)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17227664
(E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17176076
(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187389
(E)-3-(4-nitrophenyl)-N'-[2-(2-phenylphenoxy)acetyl]prop-2-enehydrazide
CID 6182233
(E)-N'-[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
CID 2062687
(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 17227671
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 5415947

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (CID 17187333) is (E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is CCC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is YOZFNLZVLKGQGV-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-3-15(2)18-6-4-5-7-19(18)31-14-21(28)24-25-22(32)23-20(27)13-10-16-8-11-17(12-9-16)26(29)30/h4-13,15H,3,14H2,1-2H3,(H,24,28)(H2,23,25,27,32)/b13-10+.
What are the key properties of (E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 456.52 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17187333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).