carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate

C11H14F3N3O3S2 — CID 88639597

IUPACcarbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate
SMILESCc1nc(NC(=S)OCCC(F)=C(F)F)oc1C.NC(=O)S
InChIInChI=1S/C10H11F3N2O2S.CH3NOS/c1-5-6(2)17-9(14-5)15-10(18)16-4-3-7(11)8(12)13;2-1(3)4/h3-4H2,1-2H3,(H,14,15,18);(H3,2,3,4)
InChIKeyFWKVEIMVCGTIRR-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.47
Rot. Bonds4

About carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate

carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate (PubChem CID 88639597) has the molecular formula C11H14F3N3O3S2 and a molecular weight of 357.38 g/mol. Its IUPAC name is carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate
PubChem CID88639597
Molecular FormulaC11H14F3N3O3S2
Molecular Weight357.38 g/mol
Exact Mass357.04
IUPAC Namecarbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate
SMILESCc1nc(NC(=S)OCCC(F)=C(F)F)oc1C.NC(=O)S
InChIInChI=1S/C10H11F3N2O2S.CH3NOS/c1-5-6(2)17-9(14-5)15-10(18)16-4-3-7(11)8(12)13;2-1(3)4/h3-4H2,1-2H3,(H,14,15,18);(H3,2,3,4)
InChIKeyFWKVEIMVCGTIRR-UHFFFAOYSA-N
XLogP3.47
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate?
The IUPAC name of carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate (CID 88639597) is carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate is Cc1nc(NC(=S)OCCC(F)=C(F)F)oc1C.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate?
The InChIKey is FWKVEIMVCGTIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S.CH3NOS/c1-5-6(2)17-9(14-5)15-10(18)16-4-3-7(11)8(12)13;2-1(3)4/h3-4H2,1-2H3,(H,14,15,18);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate?
carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate has a molecular weight of 357.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate is sourced from PubChem (CID 88639597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).