1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea

C20H19N3O5S — CID 24637418

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea
SMILESCOc1ccc2c(CC(=O)NNC(=S)NCc3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C20H19N3O5S/c1-25-14-3-4-15-13(10-26-17(15)8-14)7-19(24)22-23-20(29)21-9-12-2-5-16-18(6-12)28-11-27-16/h2-6,8,10H,7,9,11H2,1H3,(H,22,24)(H2,21,23,29)
InChIKeyFSDUVRVTCRGIMM-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.41
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea (PubChem CID 24637418) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea
PubChem CID24637418
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea
SMILESCOc1ccc2c(CC(=O)NNC(=S)NCc3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C20H19N3O5S/c1-25-14-3-4-15-13(10-26-17(15)8-14)7-19(24)22-23-20(29)21-9-12-2-5-16-18(6-12)28-11-27-16/h2-6,8,10H,7,9,11H2,1H3,(H,22,24)(H2,21,23,29)
InChIKeyFSDUVRVTCRGIMM-UHFFFAOYSA-N
XLogP2.41
TPSA93.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901991
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 31449553
N-benzyl-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2598100
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
2-(6-methoxy-1-benzofuran-3-yl)-N-(2-methoxyethyl)acetamide
CID 29290752
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 9116010
2-(6-methoxy-1-benzofuran-3-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 134054992
1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478881
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 8752015
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea
CID 24637370
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea
CID 18282065
(3R)-N'-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936928

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea (CID 24637418) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea is COc1ccc2c(CC(=O)NNC(=S)NCc3ccc4c(c3)OCO4)coc2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea?
The InChIKey is FSDUVRVTCRGIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-25-14-3-4-15-13(10-26-17(15)8-14)7-19(24)22-23-20(29)21-9-12-2-5-16-18(6-12)28-11-27-16/h2-6,8,10H,7,9,11H2,1H3,(H,22,24)(H2,21,23,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea has a molecular weight of 413.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea is sourced from PubChem (CID 24637418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).