1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea

C17H21N3S — CID 8017252

IUPAC1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(C)cn2)cc1
InChIInChI=1S/C17H21N3S/c1-3-4-5-14-7-9-15(10-8-14)19-17(21)20-16-11-6-13(2)12-18-16/h6-12H,3-5H2,1-2H3,(H2,18,19,20,21)
InChIKeyKXBHJGHWWMSLEC-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.54
Rot. Bonds5

About 1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea

1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea (PubChem CID 8017252) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea
PubChem CID8017252
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(C)cn2)cc1
InChIInChI=1S/C17H21N3S/c1-3-4-5-14-7-9-15(10-8-14)19-17(21)20-16-11-6-13(2)12-18-16/h6-12H,3-5H2,1-2H3,(H2,18,19,20,21)
InChIKeyKXBHJGHWWMSLEC-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
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-(4-fluorophenyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 19686070
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
ethyl 4-[(5-methyl-2-pyridinyl)carbamothioylamino]benzoate
CID 19686092
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea
CID 19687443
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
1-(4-butylphenyl)-3-(dimethylamino)thiourea
CID 8626030
1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618159
1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea
CID 17283336
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
N-(5-methyl-2-pyridinyl)hexanamide
CID 5105013

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea (CID 8017252) is 1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea is CCCCc1ccc(NC(=S)Nc2ccc(C)cn2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea?
The InChIKey is KXBHJGHWWMSLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-3-4-5-14-7-9-15(10-8-14)19-17(21)20-16-11-6-13(2)12-18-16/h6-12H,3-5H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea?
1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea has a molecular weight of 299.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 8017252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).