N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide

C19H23FN6OS — CID 155227239

IUPACN-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide
SMILES[H]/N=C1\CN(C(=O)c2ccc(C)c(F)c2)CCN1/C(=N/[H])C(=S)/N=C(\N)C1CCC1
InChIInChI=1S/C19H23FN6OS/c1-11-5-6-13(9-14(11)20)19(27)25-7-8-26(15(21)10-25)17(23)18(28)24-16(22)12-3-2-4-12/h5-6,9,12,21,23H,2-4,7-8,10H2,1H3,(H2,22,24,28)/b21-15+,23-17+
InChIKeyMILCODWEHWDXKB-HUEIUYTNSA-N
MW402.50 g/mol
LogP2.33
Rot. Bonds2

About N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide

N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide (PubChem CID 155227239) has the molecular formula C19H23FN6OS and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide.

Molecular Properties

Compound NameN-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide
PubChem CID155227239
Molecular FormulaC19H23FN6OS
Molecular Weight402.50 g/mol
Exact Mass402.16
IUPAC NameN-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide
SMILES[H]/N=C1\CN(C(=O)c2ccc(C)c(F)c2)CCN1/C(=N/[H])C(=S)/N=C(\N)C1CCC1
InChIInChI=1S/C19H23FN6OS/c1-11-5-6-13(9-14(11)20)19(27)25-7-8-26(15(21)10-25)17(23)18(28)24-16(22)12-3-2-4-12/h5-6,9,12,21,23H,2-4,7-8,10H2,1H3,(H2,22,24,28)/b21-15+,23-17+
InChIKeyMILCODWEHWDXKB-HUEIUYTNSA-N
XLogP2.33
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041999
(4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone
CID 155227255
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
CID 79675097
(3-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 61297571
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119282090
1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107160927
1-(2,6-dimethylpiperidin-1-yl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60505763
(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 63393138
(3-fluoro-4-methylphenyl)-[4-[6-(2-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122335846
(3-fluoro-4-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262037
[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38491417

Frequently Asked Questions

What is the IUPAC name of N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide?
The IUPAC name of N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide (CID 155227239) is N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide.
What is the SMILES notation for N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide?
The canonical SMILES for N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide is [H]/N=C1\CN(C(=O)c2ccc(C)c(F)c2)CCN1/C(=N/[H])C(=S)/N=C(\N)C1CCC1.
What is the InChIKey of N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide?
The InChIKey is MILCODWEHWDXKB-HUEIUYTNSA-N. The full InChI is InChI=1S/C19H23FN6OS/c1-11-5-6-13(9-14(11)20)19(27)25-7-8-26(15(21)10-25)17(23)18(28)24-16(22)12-3-2-4-12/h5-6,9,12,21,23H,2-4,7-8,10H2,1H3,(H2,22,24,28)/b21-15+,23-17+.
What are the key properties of N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide?
N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide has a molecular weight of 402.50 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(cyclobutyl)methylidene]-2-[4-(3-fluoro-4-methylbenzoyl)-2-iminopiperazin-1-yl]-2-iminoethanethioamide is sourced from PubChem (CID 155227239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).