1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea

C19H16N4O3S — CID 20850778

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea
SMILESNC(=S)N(NC(=O)c1ccc2ncccc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16N4O3S/c20-19(27)23(14-4-6-16-17(11-14)26-9-8-25-16)22-18(24)13-3-5-15-12(10-13)2-1-7-21-15/h1-7,10-11H,8-9H2,(H2,20,27)(H,22,24)
InChIKeyLDBBPPQNWZAYAY-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.40
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea (PubChem CID 20850778) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea
PubChem CID20850778
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea
SMILESNC(=S)N(NC(=O)c1ccc2ncccc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16N4O3S/c20-19(27)23(14-4-6-16-17(11-14)26-9-8-25-16)22-18(24)13-3-5-15-12(10-13)2-1-7-21-15/h1-7,10-11H,8-9H2,(H2,20,27)(H,22,24)
InChIKeyLDBBPPQNWZAYAY-UHFFFAOYSA-N
XLogP2.40
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
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)-1-(furan-2-carbonylamino)thiourea
CID 20849831
N-(2-amino-2-sulfanylideneethyl)quinoline-6-carboxamide
CID 62850973
N-(3-amino-2-methyl-3-sulfanylidenepropyl)quinoline-6-carboxamide
CID 62851157
N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099465
O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate
CID 78146635
N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17394587
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-quinolin-6-ylpyrrole-3-carboxamide
CID 60555223
N-(3-amino-2-hydroxy-3-oxopropyl)quinoline-6-carboxamide
CID 107261247
N-pyridin-4-ylquinoline-6-carboxamide
CID 53313330
N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4898801
2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine
CID 158295759
N-(2-chloroethyl)quinoline-6-carboxamide
CID 62874874

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea (CID 20850778) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea is NC(=S)N(NC(=O)c1ccc2ncccc2c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea?
The InChIKey is LDBBPPQNWZAYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c20-19(27)23(14-4-6-16-17(11-14)26-9-8-25-16)22-18(24)13-3-5-15-12(10-13)2-1-7-21-15/h1-7,10-11H,8-9H2,(H2,20,27)(H,22,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinoline-6-carbonylamino)thiourea has a molecular weight of 380.43 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 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)-1-(quinoline-6-carbonylamino)thiourea is sourced from PubChem (CID 20850778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).