1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea

C14H13N3O2S — CID 971674

IUPAC1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O2S/c20-14(16-8-10-2-1-5-15-7-10)17-11-3-4-12-13(6-11)19-9-18-12/h1-7H,8-9H2,(H2,16,17,20)
InChIKeyZNDWOWWERHIIET-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.30
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea

1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 971674) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID971674
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O2S/c20-14(16-8-10-2-1-5-15-7-10)17-11-3-4-12-13(6-11)19-9-18-12/h1-7H,8-9H2,(H2,16,17,20)
InChIKeyZNDWOWWERHIIET-UHFFFAOYSA-N
XLogP2.30
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-yl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea (CID 971674) is 1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea is S=C(NCc1cccnc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ZNDWOWWERHIIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c20-14(16-8-10-2-1-5-15-7-10)17-11-3-4-12-13(6-11)19-9-18-12/h1-7H,8-9H2,(H2,16,17,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 287.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 971674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).