1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea

C16H14ClN3O3S — CID 9469212

IUPAC1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14ClN3O3S/c17-11-2-4-12(5-3-11)18-16(24)20-19-15(21)10-1-6-13-14(9-10)23-8-7-22-13/h1-6,9H,7-8H2,(H,19,21)(H2,18,20,24)
InChIKeyPIFHQJZEMWURRF-UHFFFAOYSA-N
MW363.83 g/mol
LogP2.74
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea

1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea (PubChem CID 9469212) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea
PubChem CID9469212
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14ClN3O3S/c17-11-2-4-12(5-3-11)18-16(24)20-19-15(21)10-1-6-13-14(9-10)23-8-7-22-13/h1-6,9H,7-8H2,(H,19,21)(H2,18,20,24)
InChIKeyPIFHQJZEMWURRF-UHFFFAOYSA-N
XLogP2.74
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,4-dimethylphenyl)thiourea
CID 7941624
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 125468827
1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
CID 172564048
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604710
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768
N-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708628
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110
N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 171978503

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea (CID 9469212) is 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea is O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea?
The InChIKey is PIFHQJZEMWURRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c17-11-2-4-12(5-3-11)18-16(24)20-19-15(21)10-1-6-13-14(9-10)23-8-7-22-13/h1-6,9H,7-8H2,(H,19,21)(H2,18,20,24).
What are the key properties of 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea?
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea has a molecular weight of 363.83 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea is sourced from PubChem (CID 9469212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).