4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione

C13H11F3N2O2S — CID 2810371

IUPAC4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
SMILESO=c1sn(-c2ccccc2C(F)(F)F)c(=O)n1CC1CC1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-4-10(9)18-11(19)17(12(20)21-18)7-8-5-6-8/h1-4,8H,5-7H2
InChIKeyQNNGJSKXJRZECS-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.49
Rot. Bonds3

About 4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione

4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 2810371) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
PubChem CID2810371
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
SMILESO=c1sn(-c2ccccc2C(F)(F)F)c(=O)n1CC1CC1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-4-10(9)18-11(19)17(12(20)21-18)7-8-5-6-8/h1-4,8H,5-7H2
InChIKeyQNNGJSKXJRZECS-UHFFFAOYSA-N
XLogP2.49
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione (CID 2810371) is 4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione is O=c1sn(-c2ccccc2C(F)(F)F)c(=O)n1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is QNNGJSKXJRZECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-4-10(9)18-11(19)17(12(20)21-18)7-8-5-6-8/h1-4,8H,5-7H2.
What are the key properties of 4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione?
4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 316.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-2-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 2810371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).