N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide

C20H21N3O3S — CID 4034087

IUPACN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C20H21N3O3S/c1-14-10-15(2)12-17(11-14)26-13-19(25)22-23-20(27)21-18(24)9-8-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyBCPVHTVWQCCQEY-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.42
Rot. Bonds5

About N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide

N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 4034087) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID4034087
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C20H21N3O3S/c1-14-10-15(2)12-17(11-14)26-13-19(25)22-23-20(27)21-18(24)9-8-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyBCPVHTVWQCCQEY-UHFFFAOYSA-N
XLogP2.42
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6132229
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3267377
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4529406
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6123647
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4504681
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6123646
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4504677
N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 35801423
(E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide
CID 17357991
(E)-3-(2-bromophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 9470661
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide (CID 4034087) is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide is Cc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccccc2)c1.
What is the InChIKey of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is BCPVHTVWQCCQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-10-15(2)12-17(11-14)26-13-19(25)22-23-20(27)21-18(24)9-8-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,25)(H2,21,23,24,27).
What are the key properties of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide?
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 383.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4034087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).