1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea

C18H19N3O4S — CID 17375546

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
SMILESCOc1ccc(CC(=O)NNC(=S)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H19N3O4S/c1-23-14-5-2-12(3-6-14)10-17(22)20-21-18(26)19-13-4-7-15-16(11-13)25-9-8-24-15/h2-7,11H,8-10H2,1H3,(H,20,22)(H2,19,21,26)
InChIKeyWGQVBULPGSCDAV-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.03
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea (PubChem CID 17375546) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
PubChem CID17375546
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
SMILESCOc1ccc(CC(=O)NNC(=S)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H19N3O4S/c1-23-14-5-2-12(3-6-14)10-17(22)20-21-18(26)19-13-4-7-15-16(11-13)25-9-8-24-15/h2-7,11H,8-10H2,1H3,(H,20,22)(H2,19,21,26)
InChIKeyWGQVBULPGSCDAV-UHFFFAOYSA-N
XLogP2.03
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
CID 17375583
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113163169
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 113198536
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide
CID 8770908
methyl 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]phenyl]acetate
CID 7695270
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652324
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580045
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea
CID 21178788

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea (CID 17375546) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea is COc1ccc(CC(=O)NNC(=S)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea?
The InChIKey is WGQVBULPGSCDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-23-14-5-2-12(3-6-14)10-17(22)20-21-18(26)19-13-4-7-15-16(11-13)25-9-8-24-15/h2-7,11H,8-10H2,1H3,(H,20,22)(H2,19,21,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea has a molecular weight of 373.43 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea is sourced from PubChem (CID 17375546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).