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

C17H15Cl2N3O4S — CID 17375539

IUPAC1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESO=C(COc1ccc(Cl)cc1Cl)NNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15Cl2N3O4S/c18-10-1-3-13(12(19)7-10)26-9-16(23)21-22-17(27)20-11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-8H,5-6,9H2,(H,21,23)(H2,20,22,27)
InChIKeyUEUPEILBAFQCQN-UHFFFAOYSA-N
MW428.30 g/mol
LogP3.16
Rot. Bonds4

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

1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (PubChem CID 17375539) has the molecular formula C17H15Cl2N3O4S and a molecular weight of 428.30 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
PubChem CID17375539
Molecular FormulaC17H15Cl2N3O4S
Molecular Weight428.30 g/mol
Exact Mass427.02
IUPAC Name1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESO=C(COc1ccc(Cl)cc1Cl)NNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15Cl2N3O4S/c18-10-1-3-13(12(19)7-10)26-9-16(23)21-22-17(27)20-11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-8H,5-6,9H2,(H,21,23)(H2,20,22,27)
InChIKeyUEUPEILBAFQCQN-UHFFFAOYSA-N
XLogP3.16
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 53.16
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

2-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 4826482
4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide
CID 19188466
2-(2,5-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 2703879
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
CID 17375583
N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19146509
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 2571071
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 18206805
1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
CID 17283054
1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 27526133
N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-fluorophenoxy)acetamide
CID 7916017
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 17375546

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The IUPAC name of 1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (CID 17375539) is 1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The canonical SMILES for 1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is O=C(COc1ccc(Cl)cc1Cl)NNC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The InChIKey is UEUPEILBAFQCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4S/c18-10-1-3-13(12(19)7-10)26-9-16(23)21-22-17(27)20-11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-8H,5-6,9H2,(H,21,23)(H2,20,22,27).
What are the key properties of 1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea has a molecular weight of 428.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is sourced from PubChem (CID 17375539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).