1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea

C18H23N3S — CID 133154601

IUPAC1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCCC(CNC(=S)Nc1cccc(C)n1)Cc1ccccc1
InChIInChI=1S/C18H23N3S/c1-3-15(12-16-9-5-4-6-10-16)13-19-18(22)21-17-11-7-8-14(2)20-17/h4-11,15H,3,12-13H2,1-2H3,(H2,19,20,21,22)
InChIKeyBXVQXPZPSTYTHN-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.95
Rot. Bonds6

About 1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea

1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 133154601) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID133154601
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCCC(CNC(=S)Nc1cccc(C)n1)Cc1ccccc1
InChIInChI=1S/C18H23N3S/c1-3-15(12-16-9-5-4-6-10-16)13-19-18(22)21-17-11-7-8-14(2)20-17/h4-11,15H,3,12-13H2,1-2H3,(H2,19,20,21,22)
InChIKeyBXVQXPZPSTYTHN-UHFFFAOYSA-N
XLogP3.95
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea (CID 133154601) is 1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea is CCC(CNC(=S)Nc1cccc(C)n1)Cc1ccccc1.
What is the InChIKey of 1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is BXVQXPZPSTYTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-3-15(12-16-9-5-4-6-10-16)13-19-18(22)21-17-11-7-8-14(2)20-17/h4-11,15H,3,12-13H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea?
1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 313.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 133154601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).