3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea

C18H28N2O2S — CID 19653308

IUPAC3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H28N2O2S/c1-3-5-7-11-20(12-8-6-4-2)18(23)19-15-9-10-16-17(13-15)22-14-21-16/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,19,23)
InChIKeySSBWOIXJQXFUAT-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.79
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea

3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea (PubChem CID 19653308) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
PubChem CID19653308
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H28N2O2S/c1-3-5-7-11-20(12-8-6-4-2)18(23)19-15-9-10-16-17(13-15)22-14-21-16/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,19,23)
InChIKeySSBWOIXJQXFUAT-UHFFFAOYSA-N
XLogP4.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea
CID 3843614
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea
CID 19653231
3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113123152
3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115878
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea
CID 17299033
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea (CID 19653308) is 3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea is CCCCCN(CCCCC)C(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea?
The InChIKey is SSBWOIXJQXFUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-3-5-7-11-20(12-8-6-4-2)18(23)19-15-9-10-16-17(13-15)22-14-21-16/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,19,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea?
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea has a molecular weight of 336.50 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea is sourced from PubChem (CID 19653308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).