O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate

C25H21N5O6S2 — CID 78146635

IUPACO-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate
SMILESNC(=NC(=S)Oc1cccnc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21N5O6S2/c26-21(14-3-5-16-19(12-14)34-10-8-32-16)28-25(38)36-18-2-1-7-27-22(18)29-24(37)30-23(31)15-4-6-17-20(13-15)35-11-9-33-17/h1-7,12-13H,8-11H2,(H2,26,28,38)(H2,27,29,30,31,37)
InChIKeyGUWAGGDKNMKBIL-UHFFFAOYSA-N
MW551.61 g/mol
LogP2.82
Rot. Bonds4

About O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate

O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate (PubChem CID 78146635) has the molecular formula C25H21N5O6S2 and a molecular weight of 551.61 g/mol. Its IUPAC name is O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate.

Molecular Properties

Compound NameO-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate
PubChem CID78146635
Molecular FormulaC25H21N5O6S2
Molecular Weight551.61 g/mol
Exact Mass551.09
IUPAC NameO-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate
SMILESNC(=NC(=S)Oc1cccnc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21N5O6S2/c26-21(14-3-5-16-19(12-14)34-10-8-32-16)28-25(38)36-18-2-1-7-27-22(18)29-24(37)30-23(31)15-4-6-17-20(13-15)35-11-9-33-17/h1-7,12-13H,8-11H2,(H2,26,28,38)(H2,27,29,30,31,37)
InChIKeyGUWAGGDKNMKBIL-UHFFFAOYSA-N
XLogP2.82
TPSA138.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099465
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)-1-(quinoline-6-carbonylamino)thiourea
CID 20850778
1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide
CID 102194897
3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 17099467
N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099450
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17100249
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17093002
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55663053
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4511810

Frequently Asked Questions

What is the IUPAC name of O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate?
The IUPAC name of 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) is O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate.
What is the SMILES notation for O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate?
The canonical SMILES for O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate is NC(=NC(=S)Oc1cccnc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2.
What is the InChIKey of O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate?
The InChIKey is GUWAGGDKNMKBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O6S2/c26-21(14-3-5-16-19(12-14)34-10-8-32-16)28-25(38)36-18-2-1-7-27-22(18)29-24(37)30-23(31)15-4-6-17-20(13-15)35-11-9-33-17/h1-7,12-13H,8-11H2,(H2,26,28,38)(H2,27,29,30,31,37).
What are the key properties of O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate?
O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate has a molecular weight of 551.61 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-pyridinyl]] N-[amino(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]carbamothioate is sourced from PubChem (CID 78146635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).