1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea

C16H22N4OS — CID 2727518

IUPAC1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea
SMILESCc1cc(C)n(NC(=S)NC2CCCCCC2)c(=O)c1C#N
InChIInChI=1S/C16H22N4OS/c1-11-9-12(2)20(15(21)14(11)10-17)19-16(22)18-13-7-5-3-4-6-8-13/h9,13H,3-8H2,1-2H3,(H2,18,19,22)
InChIKeyOOMPHVOEIWTQSL-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.48
Rot. Bonds2

About 1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea

1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea (PubChem CID 2727518) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea.

Molecular Properties

Compound Name1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea
PubChem CID2727518
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea
SMILESCc1cc(C)n(NC(=S)NC2CCCCCC2)c(=O)c1C#N
InChIInChI=1S/C16H22N4OS/c1-11-9-12(2)20(15(21)14(11)10-17)19-16(22)18-13-7-5-3-4-6-8-13/h9,13H,3-8H2,1-2H3,(H2,18,19,22)
InChIKeyOOMPHVOEIWTQSL-UHFFFAOYSA-N
XLogP2.48
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea?
The IUPAC name of 1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea (CID 2727518) is 1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea.
What is the SMILES notation for 1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea?
The canonical SMILES for 1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea is Cc1cc(C)n(NC(=S)NC2CCCCCC2)c(=O)c1C#N.
What is the InChIKey of 1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea?
The InChIKey is OOMPHVOEIWTQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-9-12(2)20(15(21)14(11)10-17)19-16(22)18-13-7-5-3-4-6-8-13/h9,13H,3-8H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea?
1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea has a molecular weight of 318.45 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-cycloheptylthiourea is sourced from PubChem (CID 2727518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).