N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide

C8H15FN2S2 — CID 123983450

IUPACN-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide
SMILESCC(=S)NC(=S)N(C)C(C)C(C)F
InChIInChI=1S/C8H15FN2S2/c1-5(9)6(2)11(4)8(13)10-7(3)12/h5-6H,1-4H3,(H,10,12,13)
InChIKeyLAPZBWJKSSVEFA-UHFFFAOYSA-N
MW222.35 g/mol
LogP1.89
Rot. Bonds2

About N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide

N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide (PubChem CID 123983450) has the molecular formula C8H15FN2S2 and a molecular weight of 222.35 g/mol. Its IUPAC name is N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide.

Molecular Properties

Compound NameN-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide
PubChem CID123983450
Molecular FormulaC8H15FN2S2
Molecular Weight222.35 g/mol
Exact Mass222.07
IUPAC NameN-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide
SMILESCC(=S)NC(=S)N(C)C(C)C(C)F
InChIInChI=1S/C8H15FN2S2/c1-5(9)6(2)11(4)8(13)10-7(3)12/h5-6H,1-4H3,(H,10,12,13)
InChIKeyLAPZBWJKSSVEFA-UHFFFAOYSA-N
XLogP1.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide?
The IUPAC name of N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide (CID 123983450) is N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide.
What is the SMILES notation for N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide?
The canonical SMILES for N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide is CC(=S)NC(=S)N(C)C(C)C(C)F.
What is the InChIKey of N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide?
The InChIKey is LAPZBWJKSSVEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FN2S2/c1-5(9)6(2)11(4)8(13)10-7(3)12/h5-6H,1-4H3,(H,10,12,13).
What are the key properties of N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide?
N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide has a molecular weight of 222.35 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide is sourced from PubChem (CID 123983450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).