1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea

C17H21N3S — CID 3008837

IUPAC1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)Nc1cc(C)cc(C)n1)c1ccccc1
InChIInChI=1S/C17H21N3S/c1-4-15(14-8-6-5-7-9-14)19-17(21)20-16-11-12(2)10-13(3)18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,21)
InChIKeySIHMKRDXMNVCDX-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.14
Rot. Bonds4

About 1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea

1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea (PubChem CID 3008837) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea
PubChem CID3008837
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)Nc1cc(C)cc(C)n1)c1ccccc1
InChIInChI=1S/C17H21N3S/c1-4-15(14-8-6-5-7-9-14)19-17(21)20-16-11-12(2)10-13(3)18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,21)
InChIKeySIHMKRDXMNVCDX-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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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea?
The IUPAC name of 1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea (CID 3008837) is 1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea.
What is the SMILES notation for 1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea?
The canonical SMILES for 1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea is CCC(NC(=S)Nc1cc(C)cc(C)n1)c1ccccc1.
What is the InChIKey of 1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea?
The InChIKey is SIHMKRDXMNVCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-4-15(14-8-6-5-7-9-14)19-17(21)20-16-11-12(2)10-13(3)18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea?
1-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)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-(4,6-dimethyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea is sourced from PubChem (CID 3008837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).