4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile

C14H15FN4OS2 — CID 22713126

IUPAC4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(/N=c2\sc(=S)n(C)n2C)c(F)cc1C#N
InChIInChI=1S/C14H15FN4OS2/c1-8(2)20-12-6-11(10(15)5-9(12)7-16)17-13-18(3)19(4)14(21)22-13/h5-6,8H,1-4H3/b17-13-
InChIKeyGUZCWNQZGGKZHH-LGMDPLHJSA-N
MW338.43 g/mol
LogP3.18
Rot. Bonds3

About 4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile

4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile (PubChem CID 22713126) has the molecular formula C14H15FN4OS2 and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile
PubChem CID22713126
Molecular FormulaC14H15FN4OS2
Molecular Weight338.43 g/mol
Exact Mass338.07
IUPAC Name4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(/N=c2\sc(=S)n(C)n2C)c(F)cc1C#N
InChIInChI=1S/C14H15FN4OS2/c1-8(2)20-12-6-11(10(15)5-9(12)7-16)17-13-18(3)19(4)14(21)22-13/h5-6,8H,1-4H3/b17-13-
InChIKeyGUZCWNQZGGKZHH-LGMDPLHJSA-N
XLogP3.18
TPSA55.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile?
The IUPAC name of 4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile (CID 22713126) is 4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile is CC(C)Oc1cc(/N=c2\sc(=S)n(C)n2C)c(F)cc1C#N.
What is the InChIKey of 4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile?
The InChIKey is GUZCWNQZGGKZHH-LGMDPLHJSA-N. The full InChI is InChI=1S/C14H15FN4OS2/c1-8(2)20-12-6-11(10(15)5-9(12)7-16)17-13-18(3)19(4)14(21)22-13/h5-6,8H,1-4H3/b17-13-.
What are the key properties of 4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile?
4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile has a molecular weight of 338.43 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 22713126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).