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

C19H25N3O2S2 — CID 8676261

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCN(C)CCCN(Cc1cccs1)C(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25N3O2S2/c1-21(2)8-4-9-22(13-16-5-3-10-26-16)19(25)20-12-15-6-7-17-18(11-15)24-14-23-17/h3,5-7,10-11H,4,8-9,12-14H2,1-2H3,(H,20,25)
InChIKeyHUAXXWNTXDEJLN-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.31
Rot. Bonds8

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

3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 8676261) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID8676261
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCN(C)CCCN(Cc1cccs1)C(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25N3O2S2/c1-21(2)8-4-9-22(13-16-5-3-10-26-16)19(25)20-12-15-6-7-17-18(11-15)24-14-23-17/h3,5-7,10-11H,4,8-9,12-14H2,1-2H3,(H,20,25)
InChIKeyHUAXXWNTXDEJLN-UHFFFAOYSA-N
XLogP3.31
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
CID 110297708
3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea
CID 7944636
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214601
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]acetamide
CID 8906099
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515
3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea
CID 7942600
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(1R)-1-phenylethyl]thiourea
CID 9231864
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113163211
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide
CID 110615618

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 8676261) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea is CN(C)CCCN(Cc1cccs1)C(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is HUAXXWNTXDEJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c1-21(2)8-4-9-22(13-16-5-3-10-26-16)19(25)20-12-15-6-7-17-18(11-15)24-14-23-17/h3,5-7,10-11H,4,8-9,12-14H2,1-2H3,(H,20,25).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 391.56 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 8676261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).