1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea

C16H24N2O3S — CID 8624723

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
SMILESCCCCOCCCNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H24N2O3S/c1-2-3-8-19-9-4-7-17-16(22)18-11-13-5-6-14-15(10-13)21-12-20-14/h5-6,10H,2-4,7-9,11-12H2,1H3,(H2,17,18,22)
InChIKeyFAXMETDUWXXPEE-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.59
Rot. Bonds9

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea (PubChem CID 8624723) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
PubChem CID8624723
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
SMILESCCCCOCCCNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H24N2O3S/c1-2-3-8-19-9-4-7-17-16(22)18-11-13-5-6-14-15(10-13)21-12-20-14/h5-6,10H,2-4,7-9,11-12H2,1H3,(H2,17,18,22)
InChIKeyFAXMETDUWXXPEE-UHFFFAOYSA-N
XLogP2.59
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
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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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide
CID 108506623
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
CID 115570867
3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium
CID 9284259
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
CID 107262785
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea (CID 8624723) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea is CCCCOCCCNC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea?
The InChIKey is FAXMETDUWXXPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-2-3-8-19-9-4-7-17-16(22)18-11-13-5-6-14-15(10-13)21-12-20-14/h5-6,10H,2-4,7-9,11-12H2,1H3,(H2,17,18,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea has a molecular weight of 324.45 g/mol, XLogP of 2.59, 9 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-ylmethyl)-3-(3-butoxypropyl)thiourea is sourced from PubChem (CID 8624723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).