carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate

C10H16BrN3OS — CID 167608453

IUPACcarbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate
SMILES[H]/N=C(\Br)S/C(=N\[H])N1CCC(CC(C)=O)CC1
InChIInChI=1S/C10H16BrN3OS/c1-7(15)6-8-2-4-14(5-3-8)10(13)16-9(11)12/h8,12-13H,2-6H2,1H3/b12-9+,13-10-
InChIKeyJFDCEBDZARBMIN-FMYPVGJQSA-N
MW306.23 g/mol
LogP2.68
Rot. Bonds2

About carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate

carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate (PubChem CID 167608453) has the molecular formula C10H16BrN3OS and a molecular weight of 306.23 g/mol. Its IUPAC name is carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate.

Molecular Properties

Compound Namecarbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate
PubChem CID167608453
Molecular FormulaC10H16BrN3OS
Molecular Weight306.23 g/mol
Exact Mass305.02
IUPAC Namecarbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate
SMILES[H]/N=C(\Br)S/C(=N\[H])N1CCC(CC(C)=O)CC1
InChIInChI=1S/C10H16BrN3OS/c1-7(15)6-8-2-4-14(5-3-8)10(13)16-9(11)12/h8,12-13H,2-6H2,1H3/b12-9+,13-10-
InChIKeyJFDCEBDZARBMIN-FMYPVGJQSA-N
XLogP2.68
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-acetylpiperidin-4-yl)propan-2-one
CID 20685211
1-(4-methanimidoylcyclohexyl)propan-2-one
CID 166884507
1-cyclohexadecylpropan-2-one
CID 175123721
acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid
CID 67155673
acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate
CID 87290176
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
1-(1-ethylpyrrolidin-3-yl)propan-2-one
CID 91527917
tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
iodo 2-(1-acetylpiperidin-4-yl)acetate
CID 170699627
2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid
CID 78980454
1-[4-(diethylaminomethyl)piperidin-1-yl]propan-1-one
CID 60776234
1-cyclopropylpropan-2-imine
CID 146731572

Frequently Asked Questions

What is the IUPAC name of carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate?
The IUPAC name of carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate (CID 167608453) is carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate.
What is the SMILES notation for carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate?
The canonical SMILES for carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate is [H]/N=C(\Br)S/C(=N\[H])N1CCC(CC(C)=O)CC1.
What is the InChIKey of carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate?
The InChIKey is JFDCEBDZARBMIN-FMYPVGJQSA-N. The full InChI is InChI=1S/C10H16BrN3OS/c1-7(15)6-8-2-4-14(5-3-8)10(13)16-9(11)12/h8,12-13H,2-6H2,1H3/b12-9+,13-10-.
What are the key properties of carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate?
carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate has a molecular weight of 306.23 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonobromidimidoyl 4-(2-oxopropyl)piperidine-1-carboximidothioate is sourced from PubChem (CID 167608453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).