1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea

C26H29N3O4S — CID 17340955

IUPAC1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
SMILESCCOc1cc(CN(CCc2c[nH]c3ccc(OC)cc23)C(=S)NCc2ccco2)ccc1O
InChIInChI=1S/C26H29N3O4S/c1-3-32-25-13-18(6-9-24(25)30)17-29(26(34)28-16-21-5-4-12-33-21)11-10-19-15-27-23-8-7-20(31-2)14-22(19)23/h4-9,12-15,27,30H,3,10-11,16-17H2,1-2H3,(H,28,34)
InChIKeyPJFQQELHFVLRCT-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.99
Rot. Bonds10

About 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea

1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea (PubChem CID 17340955) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
PubChem CID17340955
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
SMILESCCOc1cc(CN(CCc2c[nH]c3ccc(OC)cc23)C(=S)NCc2ccco2)ccc1O
InChIInChI=1S/C26H29N3O4S/c1-3-32-25-13-18(6-9-24(25)30)17-29(26(34)28-16-21-5-4-12-33-21)11-10-19-15-27-23-8-7-20(31-2)14-22(19)23/h4-9,12-15,27,30H,3,10-11,16-17H2,1-2H3,(H,28,34)
InChIKeyPJFQQELHFVLRCT-UHFFFAOYSA-N
XLogP4.99
TPSA82.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_N(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate
CID 17340945
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
CID 17340961
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
CID 17340919
3-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141273
N-[(4-ethoxyphenyl)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 10112019
N-[(4-ethoxyphenyl)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 42695733
ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 42695754
3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140986
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 4129027
1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 3184512
1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
CID 16645858
1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 4135694

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea (CID 17340955) is 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea is CCOc1cc(CN(CCc2c[nH]c3ccc(OC)cc23)C(=S)NCc2ccco2)ccc1O.
What is the InChIKey of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?
The InChIKey is PJFQQELHFVLRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-3-32-25-13-18(6-9-24(25)30)17-29(26(34)28-16-21-5-4-12-33-21)11-10-19-15-27-23-8-7-20(31-2)14-22(19)23/h4-9,12-15,27,30H,3,10-11,16-17H2,1-2H3,(H,28,34).
What are the key properties of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea has a molecular weight of 479.60 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 17340955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).