N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

C23H27N3O4S — CID 3902782

IUPACN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)C=Cc1ccccc1OC
InChIInChI=1S/C23H27N3O4S/c1-4-16(2)18-10-6-8-12-20(18)30-15-22(28)25-26-23(31)24-21(27)14-13-17-9-5-7-11-19(17)29-3/h5-14,16H,4,15H2,1-3H3,(H,25,28)(H2,24,26,27,31)
InChIKeyGFKJOIALPQFCDK-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.32
Rot. Bonds8

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

N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 3902782) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID3902782
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)C=Cc1ccccc1OC
InChIInChI=1S/C23H27N3O4S/c1-4-16(2)18-10-6-8-12-20(18)30-15-22(28)25-26-23(31)24-21(27)14-13-17-9-5-7-11-19(17)29-3/h5-14,16H,4,15H2,1-3H3,(H,25,28)(H2,24,26,27,31)
InChIKeyGFKJOIALPQFCDK-UHFFFAOYSA-N
XLogP3.32
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17344022
(E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187333
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide
CID 4925750
(E)-N'-[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
CID 2062687
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3334135
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4529406
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954149
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3546274
(E)-3-(4-ethoxyphenyl)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17227664
(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 6279686
N'-[2-(2-butan-2-ylphenoxy)acetyl]hexanehydrazide
CID 4955561
2-(2-butan-2-ylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]propanehydrazide
CID 17130025

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 3902782) is N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is CCC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)C=Cc1ccccc1OC.
What is the InChIKey of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is GFKJOIALPQFCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-16(2)18-10-6-8-12-20(18)30-15-22(28)25-26-23(31)24-21(27)14-13-17-9-5-7-11-19(17)29-3/h5-14,16H,4,15H2,1-3H3,(H,25,28)(H2,24,26,27,31).
What are the key properties of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 441.55 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3902782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).