1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea

C17H19N3O2S — CID 3666448

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19N3O2S/c1-20(2)14-6-4-13(5-7-14)19-17(23)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9H,10-11H2,1-2H3,(H2,18,19,23)
InChIKeyBLDVJOCUSAICHI-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.97
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea (PubChem CID 3666448) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
PubChem CID3666448
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19N3O2S/c1-20(2)14-6-4-13(5-7-14)19-17(23)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9H,10-11H2,1-2H3,(H2,18,19,23)
InChIKeyBLDVJOCUSAICHI-UHFFFAOYSA-N
XLogP2.97
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea
CID 7942600
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-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 3859417
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea
CID 8786429
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
CID 109171410
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759
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-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471
1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8628054

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea (CID 3666448) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea is CN(C)c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea?
The InChIKey is BLDVJOCUSAICHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-20(2)14-6-4-13(5-7-14)19-17(23)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9H,10-11H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea has a molecular weight of 329.43 g/mol, XLogP of 2.97, 4 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-[4-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 3666448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).