N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide

C14H11NO3S — CID 135409091

IUPACN-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide
SMILESCc1cc(O)c(/C=N/C(=S)c2ccccc2)c(=O)o1
InChIInChI=1S/C14H11NO3S/c1-9-7-12(16)11(14(17)18-9)8-15-13(19)10-5-3-2-4-6-10/h2-8,16H,1H3/b15-8+
InChIKeyIGKHSFVFZNWTIG-OVCLIPMQSA-N
MW273.31 g/mol
LogP2.45
Rot. Bonds2

About N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide

N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide (PubChem CID 135409091) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide.

Molecular Properties

Compound NameN-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide
PubChem CID135409091
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC NameN-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide
SMILESCc1cc(O)c(/C=N/C(=S)c2ccccc2)c(=O)o1
InChIInChI=1S/C14H11NO3S/c1-9-7-12(16)11(14(17)18-9)8-15-13(19)10-5-3-2-4-6-10/h2-8,16H,1H3/b15-8+
InChIKeyIGKHSFVFZNWTIG-OVCLIPMQSA-N
XLogP2.45
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide?
The IUPAC name of N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide (CID 135409091) is N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide.
What is the SMILES notation for N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide?
The canonical SMILES for N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide is Cc1cc(O)c(/C=N/C(=S)c2ccccc2)c(=O)o1.
What is the InChIKey of N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide?
The InChIKey is IGKHSFVFZNWTIG-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-9-7-12(16)11(14(17)18-9)8-15-13(19)10-5-3-2-4-6-10/h2-8,16H,1H3/b15-8+.
What are the key properties of N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide?
N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide has a molecular weight of 273.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]benzenecarbothioamide is sourced from PubChem (CID 135409091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).