1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea

C15H19N3O3S — CID 2373095

IUPAC1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19N3O3S/c19-14(10-6-7-12-13(8-10)21-9-20-12)17-18-15(22)16-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,17,19)(H2,16,18,22)
InChIKeyUHLAXOYJDIOKDB-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.86
Rot. Bonds2

About 1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea

1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea (PubChem CID 2373095) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea
PubChem CID2373095
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19N3O3S/c19-14(10-6-7-12-13(8-10)21-9-20-12)17-18-15(22)16-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,17,19)(H2,16,18,22)
InChIKeyUHLAXOYJDIOKDB-UHFFFAOYSA-N
XLogP1.86
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea (CID 2373095) is 1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea is O=C(NNC(=S)NC1CCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea?
The InChIKey is UHLAXOYJDIOKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-14(10-6-7-12-13(8-10)21-9-20-12)17-18-15(22)16-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,17,19)(H2,16,18,22).
What are the key properties of 1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea?
1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea has a molecular weight of 321.40 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonylamino)-3-cyclohexylthiourea is sourced from PubChem (CID 2373095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).