1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea

C19H22N2O2S — CID 2193473

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H22N2O2S/c1-2-3-4-14-5-8-16(9-6-14)21-19(24)20-12-15-7-10-17-18(11-15)23-13-22-17/h5-11H,2-4,12-13H2,1H3,(H2,20,21,24)
InChIKeyCVZCIKYRMHJVSS-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.24
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea (PubChem CID 2193473) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
PubChem CID2193473
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H22N2O2S/c1-2-3-4-14-5-8-16(9-6-14)21-19(24)20-12-15-7-10-17-18(11-15)23-13-22-17/h5-11H,2-4,12-13H2,1H3,(H2,20,21,24)
InChIKeyCVZCIKYRMHJVSS-UHFFFAOYSA-N
XLogP4.24
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.24
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-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide
CID 108841384
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate
CID 3806623
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-(4-butylphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea (CID 2193473) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea is CCCCc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea?
The InChIKey is CVZCIKYRMHJVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-2-3-4-14-5-8-16(9-6-14)21-19(24)20-12-15-7-10-17-18(11-15)23-13-22-17/h5-11H,2-4,12-13H2,1H3,(H2,20,21,24).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea has a molecular weight of 342.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea is sourced from PubChem (CID 2193473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).