1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea

C17H26N3O2S+ — CID 9096539

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea
SMILESCCC[NH+]1CCC(NC(=S)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H25N3O2S/c1-2-7-20-8-5-14(6-9-20)19-17(23)18-11-13-3-4-15-16(10-13)22-12-21-15/h3-4,10,14H,2,5-9,11-12H2,1H3,(H2,18,19,23)/p+1
InChIKeyHNISONFGVYWDRQ-UHFFFAOYSA-O
MW336.48 g/mol
LogP0.84
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea (PubChem CID 9096539) has the molecular formula C17H26N3O2S+ and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea
PubChem CID9096539
Molecular FormulaC17H26N3O2S+
Molecular Weight336.48 g/mol
Exact Mass336.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea
SMILESCCC[NH+]1CCC(NC(=S)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H25N3O2S/c1-2-7-20-8-5-14(6-9-20)19-17(23)18-11-13-3-4-15-16(10-13)22-12-21-15/h3-4,10,14H,2,5-9,11-12H2,1H3,(H2,18,19,23)/p+1
InChIKeyHNISONFGVYWDRQ-UHFFFAOYSA-O
XLogP0.84
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium
CID 7445965
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 8655274
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide
CID 7099607
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea
CID 8786429

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea (CID 9096539) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea is CCC[NH+]1CCC(NC(=S)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea?
The InChIKey is HNISONFGVYWDRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O2S/c1-2-7-20-8-5-14(6-9-20)19-17(23)18-11-13-3-4-15-16(10-13)22-12-21-15/h3-4,10,14H,2,5-9,11-12H2,1H3,(H2,18,19,23)/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea has a molecular weight of 336.48 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea is sourced from PubChem (CID 9096539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).