N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide

C15H19FN4OS — CID 54496619

IUPACN-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide
SMILESCC(C)Oc1cc(NC(=S)N2CCCCN2)c(F)cc1C#N
InChIInChI=1S/C15H19FN4OS/c1-10(2)21-14-8-13(12(16)7-11(14)9-17)19-15(22)20-6-4-3-5-18-20/h7-8,10,18H,3-6H2,1-2H3,(H,19,22)
InChIKeyXZNZLHUMFCILEQ-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.78
Rot. Bonds3

About N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide

N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide (PubChem CID 54496619) has the molecular formula C15H19FN4OS and a molecular weight of 322.41 g/mol. Its IUPAC name is N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide.

Molecular Properties

Compound NameN-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide
PubChem CID54496619
Molecular FormulaC15H19FN4OS
Molecular Weight322.41 g/mol
Exact Mass322.13
IUPAC NameN-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide
SMILESCC(C)Oc1cc(NC(=S)N2CCCCN2)c(F)cc1C#N
InChIInChI=1S/C15H19FN4OS/c1-10(2)21-14-8-13(12(16)7-11(14)9-17)19-15(22)20-6-4-3-5-18-20/h7-8,10,18H,3-6H2,1-2H3,(H,19,22)
InChIKeyXZNZLHUMFCILEQ-UHFFFAOYSA-N
XLogP2.78
TPSA60.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.78
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 N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide?
The IUPAC name of N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide (CID 54496619) is N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide.
What is the SMILES notation for N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide?
The canonical SMILES for N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide is CC(C)Oc1cc(NC(=S)N2CCCCN2)c(F)cc1C#N.
What is the InChIKey of N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide?
The InChIKey is XZNZLHUMFCILEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4OS/c1-10(2)21-14-8-13(12(16)7-11(14)9-17)19-15(22)20-6-4-3-5-18-20/h7-8,10,18H,3-6H2,1-2H3,(H,19,22).
What are the key properties of N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide?
N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide has a molecular weight of 322.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide is sourced from PubChem (CID 54496619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).