1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea

C16H19N3O2S — CID 2803422

IUPAC1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea
SMILESS=C(NN=Cc1ccc2c(c1)OCO2)NC1CC2CCC1C2
InChIInChI=1S/C16H19N3O2S/c22-16(18-13-6-10-1-3-12(13)5-10)19-17-8-11-2-4-14-15(7-11)21-9-20-14/h2,4,7-8,10,12-13H,1,3,5-6,9H2,(H2,18,19,22)
InChIKeyCIPLAOCVPWWWNA-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.40
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea

1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea (PubChem CID 2803422) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea
PubChem CID2803422
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea
SMILESS=C(NN=Cc1ccc2c(c1)OCO2)NC1CC2CCC1C2
InChIInChI=1S/C16H19N3O2S/c22-16(18-13-6-10-1-3-12(13)5-10)19-17-8-11-2-4-14-15(7-11)21-9-20-14/h2,4,7-8,10,12-13H,1,3,5-6,9H2,(H2,18,19,22)
InChIKeyCIPLAOCVPWWWNA-UHFFFAOYSA-N
XLogP2.40
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea (CID 2803422) is 1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea is S=C(NN=Cc1ccc2c(c1)OCO2)NC1CC2CCC1C2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea?
The InChIKey is CIPLAOCVPWWWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c22-16(18-13-6-10-1-3-12(13)5-10)19-17-8-11-2-4-14-15(7-11)21-9-20-14/h2,4,7-8,10,12-13H,1,3,5-6,9H2,(H2,18,19,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea?
1-(1,3-benzodioxol-5-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea has a molecular weight of 317.41 g/mol, XLogP of 2.40, 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-ylmethylideneamino)-3-(2-bicyclo[2.2.1]heptanyl)thiourea is sourced from PubChem (CID 2803422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).