N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide

C21H23N3O3S — CID 3335427

IUPACN-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide
SMILESCOc1cc(NC(=S)NC(=O)C=Cc2ccccc2)ccc1NC(=O)C(C)C
InChIInChI=1S/C21H23N3O3S/c1-14(2)20(26)23-17-11-10-16(13-18(17)27-3)22-21(28)24-19(25)12-9-15-7-5-4-6-8-15/h4-14H,1-3H3,(H,23,26)(H2,22,24,25,28)
InChIKeyGDBCROYTOCHGON-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.82
Rot. Bonds6

About N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide

N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide (PubChem CID 3335427) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide
PubChem CID3335427
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide
SMILESCOc1cc(NC(=S)NC(=O)C=Cc2ccccc2)ccc1NC(=O)C(C)C
InChIInChI=1S/C21H23N3O3S/c1-14(2)20(26)23-17-11-10-16(13-18(17)27-3)22-21(28)24-19(25)12-9-15-7-5-4-6-8-15/h4-14H,1-3H3,(H,23,26)(H2,22,24,25,28)
InChIKeyGDBCROYTOCHGON-UHFFFAOYSA-N
XLogP3.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 874767
2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17115565
(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28688714
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 3775032
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 1294751
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 3332193
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 1297141

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide?
The IUPAC name of N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide (CID 3335427) is N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide is COc1cc(NC(=S)NC(=O)C=Cc2ccccc2)ccc1NC(=O)C(C)C.
What is the InChIKey of N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide?
The InChIKey is GDBCROYTOCHGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14(2)20(26)23-17-11-10-16(13-18(17)27-3)22-21(28)24-19(25)12-9-15-7-5-4-6-8-15/h4-14H,1-3H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide?
N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide has a molecular weight of 397.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide is sourced from PubChem (CID 3335427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).