1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea

C18H21N3O2S — CID 8658586

IUPAC1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea
SMILESCCCCNC(=S)N(Cc1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O2S/c1-2-3-8-20-18(24)21(12-14-6-9-19-10-7-14)15-4-5-16-17(11-15)23-13-22-16/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,20,24)
InChIKeyHADSZEHQSJZSHU-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.49
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea

1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 8658586) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea
PubChem CID8658586
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea
SMILESCCCCNC(=S)N(Cc1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O2S/c1-2-3-8-20-18(24)21(12-14-6-9-19-10-7-14)15-4-5-16-17(11-15)23-13-22-16/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,20,24)
InChIKeyHADSZEHQSJZSHU-UHFFFAOYSA-N
XLogP3.49
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea (CID 8658586) is 1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea is CCCCNC(=S)N(Cc1ccncc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is HADSZEHQSJZSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-2-3-8-20-18(24)21(12-14-6-9-19-10-7-14)15-4-5-16-17(11-15)23-13-22-16/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,20,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 343.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 8658586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).