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

C17H21N3S — CID 100614312

IUPAC1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(CCCNC(=S)Nc2cccc(C)n2)c1
InChIInChI=1S/C17H21N3S/c1-13-6-3-8-15(12-13)9-5-11-18-17(21)20-16-10-4-7-14(2)19-16/h3-4,6-8,10,12H,5,9,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyOMTZWIRSIJVEPH-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.62
Rot. Bonds5

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

1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 100614312) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID100614312
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(CCCNC(=S)Nc2cccc(C)n2)c1
InChIInChI=1S/C17H21N3S/c1-13-6-3-8-15(12-13)9-5-11-18-17(21)20-16-10-4-7-14(2)19-16/h3-4,6-8,10,12H,5,9,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyOMTZWIRSIJVEPH-UHFFFAOYSA-N
XLogP3.62
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100702008
1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100614381
1-[2-(3-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)urea
CID 108900770
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100689011
1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
CID 100613394
1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 100690118
1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea
CID 133215865
1-[1-(2,5-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154446
1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea
CID 3925996
1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133216326
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154590
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100742318

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 100614312) is 1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea is Cc1cccc(CCCNC(=S)Nc2cccc(C)n2)c1.
What is the InChIKey of 1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is OMTZWIRSIJVEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-13-6-3-8-15(12-13)9-5-11-18-17(21)20-16-10-4-7-14(2)19-16/h3-4,6-8,10,12H,5,9,11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 299.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100614312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).