1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea

C20H24N2O2S — CID 11710148

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H24N2O2S/c1-20(2,3)16-7-4-14(5-8-16)11-21-19(25)22-12-15-6-9-17-18(10-15)24-13-23-17/h4-10H,11-13H2,1-3H3,(H2,21,22,25)
InChIKeyOAJKZBCKMMUOOY-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.88
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea (PubChem CID 11710148) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea
PubChem CID11710148
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H24N2O2S/c1-20(2,3)16-7-4-14(5-8-16)11-21-19(25)22-12-15-6-9-17-18(10-15)24-13-23-17/h4-10H,11-13H2,1-3H3,(H2,21,22,25)
InChIKeyOAJKZBCKMMUOOY-UHFFFAOYSA-N
XLogP3.88
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea (CID 11710148) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea is CC(C)(C)c1ccc(CNC(=S)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea?
The InChIKey is OAJKZBCKMMUOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-20(2,3)16-7-4-14(5-8-16)11-21-19(25)22-12-15-6-9-17-18(10-15)24-13-23-17/h4-10H,11-13H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea has a molecular weight of 356.49 g/mol, XLogP of 3.88, 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-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea is sourced from PubChem (CID 11710148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).