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

C22H20N2O4S — CID 22775314

IUPAC(E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-27-18-9-2-15(3-10-18)4-13-21(26)24-22(29)23-17-7-5-16(6-8-17)20-12-11-19(14-25)28-20/h2-13,25H,14H2,1H3,(H2,23,24,26,29)/b13-4+
InChIKeyBDJKTBSUSLJNSO-YIXHJXPBSA-N
MW408.48 g/mol
LogP3.97
Rot. Bonds6

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

(E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 22775314) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID22775314
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-27-18-9-2-15(3-10-18)4-13-21(26)24-22(29)23-17-7-5-16(6-8-17)20-12-11-19(14-25)28-20/h2-13,25H,14H2,1H3,(H2,23,24,26,29)/b13-4+
InChIKeyBDJKTBSUSLJNSO-YIXHJXPBSA-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

(E)-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677857
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
(E)-3-(4-chlorophenyl)-N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]prop-2-enamide
CID 28677694
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
(E)-N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-phenylprop-2-enamide
CID 28677648
(E)-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677867
(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28688714
(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677866
3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3468232
(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 6276234
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196495
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 22775314) is (E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1.
What is the InChIKey of (E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is BDJKTBSUSLJNSO-YIXHJXPBSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-27-18-9-2-15(3-10-18)4-13-21(26)24-22(29)23-17-7-5-16(6-8-17)20-12-11-19(14-25)28-20/h2-13,25H,14H2,1H3,(H2,23,24,26,29)/b13-4+.
What are the key properties of (E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-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-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 22775314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).