3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea

C18H25N3S2 — CID 2474548

IUPAC3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCN(C)CCCN(Cc1cccs1)C(=S)NCc1ccccc1
InChIInChI=1S/C18H25N3S2/c1-20(2)11-7-12-21(15-17-10-6-13-23-17)18(22)19-14-16-8-4-3-5-9-16/h3-6,8-10,13H,7,11-12,14-15H2,1-2H3,(H,19,22)
InChIKeyZBXDABJQXYWIJX-UHFFFAOYSA-N
MW347.55 g/mol
LogP3.58
Rot. Bonds8

About 3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea

3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2474548) has the molecular formula C18H25N3S2 and a molecular weight of 347.55 g/mol. Its IUPAC name is 3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2474548
Molecular FormulaC18H25N3S2
Molecular Weight347.55 g/mol
Exact Mass347.15
IUPAC Name3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCN(C)CCCN(Cc1cccs1)C(=S)NCc1ccccc1
InChIInChI=1S/C18H25N3S2/c1-20(2)11-7-12-21(15-17-10-6-13-23-17)18(22)19-14-16-8-4-3-5-9-16/h3-6,8-10,13H,7,11-12,14-15H2,1-2H3,(H,19,22)
InChIKeyZBXDABJQXYWIJX-UHFFFAOYSA-N
XLogP3.58
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 2474548) is 3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea is CN(C)CCCN(Cc1cccs1)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZBXDABJQXYWIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S2/c1-20(2)11-7-12-21(15-17-10-6-13-23-17)18(22)19-14-16-8-4-3-5-9-16/h3-6,8-10,13H,7,11-12,14-15H2,1-2H3,(H,19,22).
What are the key properties of 3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 347.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2474548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).