1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

C17H26N2O2S — CID 8669471

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H26N2O2S/c1-16(2,3)10-17(4,5)19-15(22)18-9-12-6-7-13-14(8-12)21-11-20-13/h6-8H,9-11H2,1-5H3,(H2,18,19,22)
InChIKeyFBIQZVKOKOIUJD-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.59
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 8669471) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID8669471
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H26N2O2S/c1-16(2,3)10-17(4,5)19-15(22)18-9-12-6-7-13-14(8-12)21-11-20-13/h6-8H,9-11H2,1-5H3,(H2,18,19,22)
InChIKeyFBIQZVKOKOIUJD-UHFFFAOYSA-N
XLogP3.59
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.59
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

N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652264
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(methylamino)butanamide
CID 110838246
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea
CID 8786429
3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea
CID 7942600
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 8669471) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is FBIQZVKOKOIUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-16(2,3)10-17(4,5)19-15(22)18-9-12-6-7-13-14(8-12)21-11-20-13/h6-8H,9-11H2,1-5H3,(H2,18,19,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 322.47 g/mol, XLogP of 3.59, 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-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 8669471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).