4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide

C14H17FN4OS3 — CID 22955932

IUPAC4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide
SMILESCC(C)Oc1cc(-n2c(=S)n(C)n(C)c2=S)c(F)cc1C(N)=S
InChIInChI=1S/C14H17FN4OS3/c1-7(2)20-11-6-10(9(15)5-8(11)12(16)21)19-13(22)17(3)18(4)14(19)23/h5-7H,1-4H3,(H2,16,21)
InChIKeyHKCSALMXGDWPFP-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.17
Rot. Bonds4

About 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide

4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide (PubChem CID 22955932) has the molecular formula C14H17FN4OS3 and a molecular weight of 372.52 g/mol. Its IUPAC name is 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide
PubChem CID22955932
Molecular FormulaC14H17FN4OS3
Molecular Weight372.52 g/mol
Exact Mass372.05
IUPAC Name4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide
SMILESCC(C)Oc1cc(-n2c(=S)n(C)n(C)c2=S)c(F)cc1C(N)=S
InChIInChI=1S/C14H17FN4OS3/c1-7(2)20-11-6-10(9(15)5-8(11)12(16)21)19-13(22)17(3)18(4)14(19)23/h5-7H,1-4H3,(H2,16,21)
InChIKeyHKCSALMXGDWPFP-UHFFFAOYSA-N
XLogP3.17
TPSA50.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide?
The IUPAC name of 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide (CID 22955932) is 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide.
What is the SMILES notation for 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide?
The canonical SMILES for 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide is CC(C)Oc1cc(-n2c(=S)n(C)n(C)c2=S)c(F)cc1C(N)=S.
What is the InChIKey of 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide?
The InChIKey is HKCSALMXGDWPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS3/c1-7(2)20-11-6-10(9(15)5-8(11)12(16)21)19-13(22)17(3)18(4)14(19)23/h5-7H,1-4H3,(H2,16,21).
What are the key properties of 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide?
4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide has a molecular weight of 372.52 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide is sourced from PubChem (CID 22955932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).