(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide

C22H20N2O4S — CID 28688714

IUPAC(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1-c1ccc(CO)o1
InChIInChI=1S/C22H20N2O4S/c1-27-19-10-8-16(13-18(19)20-11-9-17(14-25)28-20)23-22(29)24-21(26)12-7-15-5-3-2-4-6-15/h2-13,25H,14H2,1H3,(H2,23,24,26,29)/b12-7+
InChIKeyQUYZRKYLBNKENB-KPKJPENVSA-N
MW408.48 g/mol
LogP3.97
Rot. Bonds6

About (E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 28688714) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID28688714
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1-c1ccc(CO)o1
InChIInChI=1S/C22H20N2O4S/c1-27-19-10-8-16(13-18(19)20-11-9-17(14-25)28-20)23-22(29)24-21(26)12-7-15-5-3-2-4-6-15/h2-13,25H,14H2,1H3,(H2,23,24,26,29)/b12-7+
InChIKeyQUYZRKYLBNKENB-KPKJPENVSA-N
XLogP3.97
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845
(E)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-phenylprop-2-enamide
CID 28677657
(E)-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677867
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide
CID 28687434
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 28687458
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 874767
4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236
3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687116
(E)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-3-phenylprop-2-enamide
CID 28677651
(E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 22775314
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687667
N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 3335427

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide (CID 28688714) is (E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide is COc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1-c1ccc(CO)o1.
What is the InChIKey of (E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is QUYZRKYLBNKENB-KPKJPENVSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-27-19-10-8-16(13-18(19)20-11-9-17(14-25)28-20)23-22(29)24-21(26)12-7-15-5-3-2-4-6-15/h2-13,25H,14H2,1H3,(H2,23,24,26,29)/b12-7+.
What are the key properties of (E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 408.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 28688714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).