1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea

C17H21N3S — CID 133215492

IUPAC1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCCC(NC(=S)Nc1cccc(C)n1)c1ccc(C)cc1
InChIInChI=1S/C17H21N3S/c1-4-15(14-10-8-12(2)9-11-14)19-17(21)20-16-7-5-6-13(3)18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,21)
InChIKeyROQWFZFCJZPXCP-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.14
Rot. Bonds4

About 1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea

1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 133215492) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID133215492
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCCC(NC(=S)Nc1cccc(C)n1)c1ccc(C)cc1
InChIInChI=1S/C17H21N3S/c1-4-15(14-10-8-12(2)9-11-14)19-17(21)20-16-7-5-6-13(3)18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,21)
InChIKeyROQWFZFCJZPXCP-UHFFFAOYSA-N
XLogP4.14
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100653290
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100645539
1-(6-methyl-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216721
1-(6-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100736023
1-[(1S)-1-(4-methylphenyl)propyl]-3-pyridin-3-ylthiourea
CID 100651617
1-(2-methylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675375
1-[1-(2,5-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154446
1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133215409
1-(3,5-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675396
1-(3-methoxy-2-pyridinyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100651701
1-[(1R)-1-(2-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100744494
1-[(1R)-1-(4-bromophenyl)propyl]-3-(4-methylphenyl)thiourea
CID 8657365

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 133215492) is 1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea is CCC(NC(=S)Nc1cccc(C)n1)c1ccc(C)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is ROQWFZFCJZPXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-4-15(14-10-8-12(2)9-11-14)19-17(21)20-16-7-5-6-13(3)18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 299.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 133215492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).