1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea

C12H16N2O2S — CID 75416671

IUPAC1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea
SMILESCCCNC(=S)NCc1cccc2c1OCO2
InChIInChI=1S/C12H16N2O2S/c1-2-6-13-12(17)14-7-9-4-3-5-10-11(9)16-8-15-10/h3-5H,2,6-8H2,1H3,(H2,13,14,17)
InChIKeyRECKVDCAUMAPEE-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.79
Rot. Bonds4

About 1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea

1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea (PubChem CID 75416671) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea
PubChem CID75416671
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea
SMILESCCCNC(=S)NCc1cccc2c1OCO2
InChIInChI=1S/C12H16N2O2S/c1-2-6-13-12(17)14-7-9-4-3-5-10-11(9)16-8-15-10/h3-5H,2,6-8H2,1H3,(H2,13,14,17)
InChIKeyRECKVDCAUMAPEE-UHFFFAOYSA-N
XLogP1.79
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea
CID 118455543
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825
2-amino-N-(1,3-benzodioxol-4-ylmethyl)hexanamide
CID 61212479
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
(2R)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)pentanamide
CID 103795712
1-(naphthalen-1-ylmethyl)-3-propylthiourea
CID 115596938
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720806
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea?
The IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea (CID 75416671) is 1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea?
The canonical SMILES for 1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea is CCCNC(=S)NCc1cccc2c1OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea?
The InChIKey is RECKVDCAUMAPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-6-13-12(17)14-7-9-4-3-5-10-11(9)16-8-15-10/h3-5H,2,6-8H2,1H3,(H2,13,14,17).
What are the key properties of 1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea?
1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea has a molecular weight of 252.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea is sourced from PubChem (CID 75416671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).