1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

C22H23N3O3S — CID 9086021

IUPAC1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCCc1oc2ccccc2c1/C=C/C(=O)NNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O3S/c1-3-19-18(17-6-4-5-7-20(17)28-19)12-13-21(26)24-25-22(29)23-14-15-8-10-16(27-2)11-9-15/h4-13H,3,14H2,1-2H3,(H,24,26)(H2,23,25,29)/b13-12+
InChIKeyPRUMLVSYGXVXIA-OUKQBFOZSA-N
MW409.51 g/mol
LogP3.71
Rot. Bonds6

About 1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9086021) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9086021
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCCc1oc2ccccc2c1/C=C/C(=O)NNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O3S/c1-3-19-18(17-6-4-5-7-20(17)28-19)12-13-21(26)24-25-22(29)23-14-15-8-10-16(27-2)11-9-15/h4-13H,3,14H2,1-2H3,(H,24,26)(H2,23,25,29)/b13-12+
InChIKeyPRUMLVSYGXVXIA-OUKQBFOZSA-N
XLogP3.71
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.71
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)-3-(2-ethyl-1-benzofuran-3-yl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]prop-2-enamide
CID 55697866
1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9325769
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 26687668
(2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9091795
N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-4-fluorobenzohydrazide
CID 8870811
1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea
CID 9427960
methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate
CID 55804926
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)prop-2-enamide
CID 110002731
(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17104406
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 94131112
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9086021) is 1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is CCc1oc2ccccc2c1/C=C/C(=O)NNC(=S)NCc1ccc(OC)cc1.
What is the InChIKey of 1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is PRUMLVSYGXVXIA-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-3-19-18(17-6-4-5-7-20(17)28-19)12-13-21(26)24-25-22(29)23-14-15-8-10-16(27-2)11-9-15/h4-13H,3,14H2,1-2H3,(H,24,26)(H2,23,25,29)/b13-12+.
What are the key properties of 1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 409.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9086021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).