1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea

C25H28N4O2S — CID 126527109

IUPAC1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea
SMILESCc1cc(N(C)C(=S)N(c2ccc(C3CCOCC3)cc2)C2(C=O)CCC2)cnc1C#N
InChIInChI=1S/C25H28N4O2S/c1-18-14-22(16-27-23(18)15-26)28(2)24(32)29(25(17-30)10-3-11-25)21-6-4-19(5-7-21)20-8-12-31-13-9-20/h4-7,14,16-17,20H,3,8-13H2,1-2H3
InChIKeyOUDHHCDONCJOHR-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.51
Rot. Bonds5

About 1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea

1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea (PubChem CID 126527109) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea
PubChem CID126527109
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea
SMILESCc1cc(N(C)C(=S)N(c2ccc(C3CCOCC3)cc2)C2(C=O)CCC2)cnc1C#N
InChIInChI=1S/C25H28N4O2S/c1-18-14-22(16-27-23(18)15-26)28(2)24(32)29(25(17-30)10-3-11-25)21-6-4-19(5-7-21)20-8-12-31-13-9-20/h4-7,14,16-17,20H,3,8-13H2,1-2H3
InChIKeyOUDHHCDONCJOHR-UHFFFAOYSA-N
XLogP4.51
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea?
The IUPAC name of 1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea (CID 126527109) is 1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea.
What is the SMILES notation for 1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea?
The canonical SMILES for 1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea is Cc1cc(N(C)C(=S)N(c2ccc(C3CCOCC3)cc2)C2(C=O)CCC2)cnc1C#N.
What is the InChIKey of 1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea?
The InChIKey is OUDHHCDONCJOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-18-14-22(16-27-23(18)15-26)28(2)24(32)29(25(17-30)10-3-11-25)21-6-4-19(5-7-21)20-8-12-31-13-9-20/h4-7,14,16-17,20H,3,8-13H2,1-2H3.
What are the key properties of 1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea?
1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea has a molecular weight of 448.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea is sourced from PubChem (CID 126527109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).