(Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide

C10H17FN2OS — CID 145332047

IUPAC(Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide
SMILESCCC/C(NCF)=C(\C(=O)CC)C(N)=S
InChIInChI=1S/C10H17FN2OS/c1-3-5-7(13-6-11)9(10(12)15)8(14)4-2/h13H,3-6H2,1-2H3,(H2,12,15)/b9-7-
InChIKeyKKNXIRLPKSCBLE-CLFYSBASSA-N
MW232.32 g/mol
LogP1.82
Rot. Bonds7

About (Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide

(Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide (PubChem CID 145332047) has the molecular formula C10H17FN2OS and a molecular weight of 232.32 g/mol. Its IUPAC name is (Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide
PubChem CID145332047
Molecular FormulaC10H17FN2OS
Molecular Weight232.32 g/mol
Exact Mass232.10
IUPAC Name(Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide
SMILESCCC/C(NCF)=C(\C(=O)CC)C(N)=S
InChIInChI=1S/C10H17FN2OS/c1-3-5-7(13-6-11)9(10(12)15)8(14)4-2/h13H,3-6H2,1-2H3,(H2,12,15)/b9-7-
InChIKeyKKNXIRLPKSCBLE-CLFYSBASSA-N
XLogP1.82
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-acetyl-3-amino-N-methylbut-2-enethioamide
CID 134891528
3-[4-[Ethyl(methyl)amino]butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376755
2-Methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153333397
2-Methyl-3-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 155278548
3-[4-(Diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 155281018
3-[4-(Dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 155281024
3-(4-Aminobutylamino)-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 156059865
3-[4-(Dimethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 156059868
3-[4-[Ethyl(propyl)amino]butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 156292999
(E)-2-acetyl-3-amino-N-methylbut-2-enethioamide
CID 13010884
(E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide
CID 13010910

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide?
The IUPAC name of (Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide (CID 145332047) is (Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide.
What is the SMILES notation for (Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide?
The canonical SMILES for (Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide is CCC/C(NCF)=C(\C(=O)CC)C(N)=S.
What is the InChIKey of (Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide?
The InChIKey is KKNXIRLPKSCBLE-CLFYSBASSA-N. The full InChI is InChI=1S/C10H17FN2OS/c1-3-5-7(13-6-11)9(10(12)15)8(14)4-2/h13H,3-6H2,1-2H3,(H2,12,15)/b9-7-.
What are the key properties of (Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide?
(Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide has a molecular weight of 232.32 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(fluoromethylamino)-2-propanoylhex-2-enethioamide is sourced from PubChem (CID 145332047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).