1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea

C12H14N2O2S — CID 972911

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea
SMILESS=C(NCc1ccc2c(c1)OCO2)NC1CC1
InChIInChI=1S/C12H14N2O2S/c17-12(14-9-2-3-9)13-6-8-1-4-10-11(5-8)16-7-15-10/h1,4-5,9H,2-3,6-7H2,(H2,13,14,17)
InChIKeyKMHMMEQTQYUQOE-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.54
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea (PubChem CID 972911) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea
PubChem CID972911
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea
SMILESS=C(NCc1ccc2c(c1)OCO2)NC1CC1
InChIInChI=1S/C12H14N2O2S/c17-12(14-9-2-3-9)13-6-8-1-4-10-11(5-8)16-7-15-10/h1,4-5,9H,2-3,6-7H2,(H2,13,14,17)
InChIKeyKMHMMEQTQYUQOE-UHFFFAOYSA-N
XLogP1.54
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ylmethyl)-3-cyclopropylthiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea (CID 972911) is 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea is S=C(NCc1ccc2c(c1)OCO2)NC1CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea?
The InChIKey is KMHMMEQTQYUQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c17-12(14-9-2-3-9)13-6-8-1-4-10-11(5-8)16-7-15-10/h1,4-5,9H,2-3,6-7H2,(H2,13,14,17).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea has a molecular weight of 250.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclopropylthiourea is sourced from PubChem (CID 972911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).