1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea

C20H19N3S — CID 935259

IUPAC1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea
SMILESS=C(Nc1ccccc1)N(Cc1ccccc1)Cc1ccncc1
InChIInChI=1S/C20H19N3S/c24-20(22-19-9-5-2-6-10-19)23(15-17-7-3-1-4-8-17)16-18-11-13-21-14-12-18/h1-14H,15-16H2,(H,22,24)
InChIKeyVUUBJAKPCRJJSU-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.48
Rot. Bonds5

About 1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea

1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 935259) has the molecular formula C20H19N3S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea
PubChem CID935259
Molecular FormulaC20H19N3S
Molecular Weight333.46 g/mol
Exact Mass333.13
IUPAC Name1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea
SMILESS=C(Nc1ccccc1)N(Cc1ccccc1)Cc1ccncc1
InChIInChI=1S/C20H19N3S/c24-20(22-19-9-5-2-6-10-19)23(15-17-7-3-1-4-8-17)16-18-11-13-21-14-12-18/h1-14H,15-16H2,(H,22,24)
InChIKeyVUUBJAKPCRJJSU-UHFFFAOYSA-N
XLogP4.48
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)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

N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648
Thiourea, N-(5-methyl-2-pyridinyl)-N'-(2-phenylethyl)-
CID 971434
1-(4-Methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 848971
N-(2,6-dimethylphenyl)-N'-(4-pyridylmethyl)thiourea
CID 2807326
2,2'-((Dihydro-2-(4-pyridinyl)-1,3(2H,4H)-pyrimidinediyl)bis(methylene))bis(N,N-dimethylbenzenamine)
CID 421610
Thiourea, N-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-N'-2-pyridinyl-
CID 3073135
1-Phenyl-3-(2-(2-pyridyl)ethyl)-2-thiourea
CID 737302
Thiourea, N-(2-phenylethyl)-N'-2-pyridinyl-
CID 799959
N-(4-methylpyridin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4566836
4'-(Pyridin-4-ylmethyl)biphenyl-3-amine
CID 46901444
1-Benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726729
3-(4-Aminobenzylidene)anabaseine
CID 11587012

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea (CID 935259) is 1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea is S=C(Nc1ccccc1)N(Cc1ccccc1)Cc1ccncc1.
What is the InChIKey of 1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is VUUBJAKPCRJJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3S/c24-20(22-19-9-5-2-6-10-19)23(15-17-7-3-1-4-8-17)16-18-11-13-21-14-12-18/h1-14H,15-16H2,(H,22,24).
What are the key properties of 1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea?
1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 333.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenyl-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 935259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).