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

C14H19ClFN3OS — CID 15590083

IUPACN-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide
SMILESCC(C)Oc1cc(NC(=S)N2CCCCN2)c(F)cc1Cl
InChIInChI=1S/C14H19ClFN3OS/c1-9(2)20-13-8-12(11(16)7-10(13)15)18-14(21)19-6-4-3-5-17-19/h7-9,17H,3-6H2,1-2H3,(H,18,21)
InChIKeyTVOBEXVSJRDHSO-UHFFFAOYSA-N
MW331.84 g/mol
LogP3.56
Rot. Bonds3

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

N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide (PubChem CID 15590083) has the molecular formula C14H19ClFN3OS and a molecular weight of 331.84 g/mol. Its IUPAC name is N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide
PubChem CID15590083
Molecular FormulaC14H19ClFN3OS
Molecular Weight331.84 g/mol
Exact Mass331.09
IUPAC NameN-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide
SMILESCC(C)Oc1cc(NC(=S)N2CCCCN2)c(F)cc1Cl
InChIInChI=1S/C14H19ClFN3OS/c1-9(2)20-13-8-12(11(16)7-10(13)15)18-14(21)19-6-4-3-5-17-19/h7-9,17H,3-6H2,1-2H3,(H,18,21)
InChIKeyTVOBEXVSJRDHSO-UHFFFAOYSA-N
XLogP3.56
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide?
The IUPAC name of N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide (CID 15590083) is N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide is CC(C)Oc1cc(NC(=S)N2CCCCN2)c(F)cc1Cl.
What is the InChIKey of N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide?
The InChIKey is TVOBEXVSJRDHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3OS/c1-9(2)20-13-8-12(11(16)7-10(13)15)18-14(21)19-6-4-3-5-17-19/h7-9,17H,3-6H2,1-2H3,(H,18,21).
What are the key properties of N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide?
N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide has a molecular weight of 331.84 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide is sourced from PubChem (CID 15590083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).