1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea

C16H25N3O2S — CID 2483550

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
SMILESCN(C)CC(C)(C)CNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25N3O2S/c1-16(2,10-19(3)4)9-18-15(22)17-8-12-5-6-13-14(7-12)21-11-20-13/h5-7H,8-11H2,1-4H3,(H2,17,18,22)
InChIKeyIEBSMYXHBGUZAM-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.97
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (PubChem CID 2483550) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
PubChem CID2483550
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
SMILESCN(C)CC(C)(C)CNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25N3O2S/c1-16(2,10-19(3)4)9-18-15(22)17-8-12-5-6-13-14(7-12)21-11-20-13/h5-7H,8-11H2,1-4H3,(H2,17,18,22)
InChIKeyIEBSMYXHBGUZAM-UHFFFAOYSA-N
XLogP1.97
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (CID 2483550) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea is CN(C)CC(C)(C)CNC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The InChIKey is IEBSMYXHBGUZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-16(2,10-19(3)4)9-18-15(22)17-8-12-5-6-13-14(7-12)21-11-20-13/h5-7H,8-11H2,1-4H3,(H2,17,18,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea has a molecular weight of 323.46 g/mol, XLogP of 1.97, 6 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-(dimethylamino)-2,2-dimethylpropyl]thiourea is sourced from PubChem (CID 2483550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).