4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide

C12H20F3N3O2S — CID 103368813

IUPAC4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide
SMILESCC(C)NC(=O)C1COCCN1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C12H20F3N3O2S/c1-7(2)17-11(19)9-6-20-4-3-18(9)5-8(10(16)21)12(13,14)15/h7-9H,3-6H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyCMRQODIQVVJKHB-UHFFFAOYSA-N
MW327.37 g/mol
LogP0.68
Rot. Bonds5

About 4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide

4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide (PubChem CID 103368813) has the molecular formula C12H20F3N3O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide
PubChem CID103368813
Molecular FormulaC12H20F3N3O2S
Molecular Weight327.37 g/mol
Exact Mass327.12
IUPAC Name4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide
SMILESCC(C)NC(=O)C1COCCN1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C12H20F3N3O2S/c1-7(2)17-11(19)9-6-20-4-3-18(9)5-8(10(16)21)12(13,14)15/h7-9H,3-6H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyCMRQODIQVVJKHB-UHFFFAOYSA-N
XLogP0.68
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide?
The IUPAC name of 4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide (CID 103368813) is 4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide?
The canonical SMILES for 4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide is CC(C)NC(=O)C1COCCN1CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide?
The InChIKey is CMRQODIQVVJKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2S/c1-7(2)17-11(19)9-6-20-4-3-18(9)5-8(10(16)21)12(13,14)15/h7-9H,3-6H2,1-2H3,(H2,16,21)(H,17,19).
What are the key properties of 4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide?
4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide has a molecular weight of 327.37 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamothioyl-3,3,3-trifluoropropyl)-N-propan-2-ylmorpholine-3-carboxamide is sourced from PubChem (CID 103368813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).