1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea

C16H17N3O6S2 — CID 2205046

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea
SMILESCOc1ccc(OC)c(S(=O)(=O)NNC(=S)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H17N3O6S2/c1-22-11-4-6-13(23-2)15(8-11)27(20,21)19-18-16(26)17-10-3-5-12-14(7-10)25-9-24-12/h3-8,19H,9H2,1-2H3,(H2,17,18,26)
InChIKeyFXSCQBSGXACGIQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.61
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea

1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea (PubChem CID 2205046) has the molecular formula C16H17N3O6S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea
PubChem CID2205046
Molecular FormulaC16H17N3O6S2
Molecular Weight411.46 g/mol
Exact Mass411.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea
SMILESCOc1ccc(OC)c(S(=O)(=O)NNC(=S)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H17N3O6S2/c1-22-11-4-6-13(23-2)15(8-11)27(20,21)19-18-16(26)17-10-3-5-12-14(7-10)25-9-24-12/h3-8,19H,9H2,1-2H3,(H2,17,18,26)
InChIKeyFXSCQBSGXACGIQ-UHFFFAOYSA-N
XLogP1.61
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea (CID 2205046) is 1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea is COc1ccc(OC)c(S(=O)(=O)NNC(=S)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea?
The InChIKey is FXSCQBSGXACGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S2/c1-22-11-4-6-13(23-2)15(8-11)27(20,21)19-18-16(26)17-10-3-5-12-14(7-10)25-9-24-12/h3-8,19H,9H2,1-2H3,(H2,17,18,26).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea has a molecular weight of 411.46 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]thiourea is sourced from PubChem (CID 2205046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).