1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea

C16H20N4S — CID 43076083

IUPAC1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
SMILESCN(C)c1ncccc1CNC(=S)NCc1ccccc1
InChIInChI=1S/C16H20N4S/c1-20(2)15-14(9-6-10-17-15)12-19-16(21)18-11-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyLARURLKPXGIDLL-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.31
Rot. Bonds5

About 1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea

1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea (PubChem CID 43076083) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
PubChem CID43076083
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
SMILESCN(C)c1ncccc1CNC(=S)NCc1ccccc1
InChIInChI=1S/C16H20N4S/c1-20(2)15-14(9-6-10-17-15)12-19-16(21)18-11-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyLARURLKPXGIDLL-UHFFFAOYSA-N
XLogP2.31
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 43076043
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)thiourea
CID 43076072
1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076066
2-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-phenylacetamide
CID 119850323
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3,3-diphenylpropanamide
CID 55692566
1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076048
(2R)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-phenylbutanamide
CID 51658349
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-phenoxypropanamide
CID 45243997
1-(2-chloro-5-nitrophenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076044
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(1H-indol-3-yl)acetamide
CID 46463836
3-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119953108
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide
CID 42594608

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The IUPAC name of 1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea (CID 43076083) is 1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea is CN(C)c1ncccc1CNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The InChIKey is LARURLKPXGIDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-20(2)15-14(9-6-10-17-15)12-19-16(21)18-11-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea has a molecular weight of 300.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea is sourced from PubChem (CID 43076083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).