carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate

C8H14N4OS — CID 123270821

IUPACcarbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate
SMILES[H]/N=C(\S/C(N)=N/[H])C(=O)N1CCC(C)C1
InChIInChI=1S/C8H14N4OS/c1-5-2-3-12(4-5)7(13)6(9)14-8(10)11/h5,9H,2-4H2,1H3,(H3,10,11)/b9-6-
InChIKeyVZAWDUAGQQXFCR-TWGQIWQCSA-N
MW214.29 g/mol
LogP0.46
Rot. Bonds

About carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate

carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate (PubChem CID 123270821) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate.

Molecular Properties

Compound Namecarbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate
PubChem CID123270821
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Namecarbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate
SMILES[H]/N=C(\S/C(N)=N/[H])C(=O)N1CCC(C)C1
InChIInChI=1S/C8H14N4OS/c1-5-2-3-12(4-5)7(13)6(9)14-8(10)11/h5,9H,2-4H2,1H3,(H3,10,11)/b9-6-
InChIKeyVZAWDUAGQQXFCR-TWGQIWQCSA-N
XLogP0.46
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.46
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'}

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Related Compounds

1-[(3R)-3-methylpyrrolidin-1-yl]ethanimine
CID 59072020
N-(3-amino-3-imino-2-methylpropyl)-N,4-dimethylpiperidine-1-carboxamide
CID 79163331
N-(2-amino-2-iminoethyl)-N,4-dimethylpiperidine-1-carboxamide
CID 79163420
ethene;1-(3-methylpyrrolidin-1-yl)ethanone
CID 177026606
(2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate
CID 4008886
azetidin-1-yl-(3-methylpyrrolidin-1-yl)methanone
CID 166738845
3-methylpiperidine-1-carboxamide
CID 16786142
(1-methylpiperidin-4-yl) carbamimidothioate
CID 164875555
N-(4-amino-4-iminobutan-2-yl)-4-methylpiperidine-1-carboxamide
CID 79162512
(2R)-2-amino-3-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 79013338
acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid
CID 67155673
3-methylsulfanylpyrrolidine-1-carboximidamide
CID 130993566

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate?
The IUPAC name of carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate (CID 123270821) is carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate.
What is the SMILES notation for carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate?
The canonical SMILES for carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate is [H]/N=C(\S/C(N)=N/[H])C(=O)N1CCC(C)C1.
What is the InChIKey of carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate?
The InChIKey is VZAWDUAGQQXFCR-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-5-2-3-12(4-5)7(13)6(9)14-8(10)11/h5,9H,2-4H2,1H3,(H3,10,11)/b9-6-.
What are the key properties of carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate?
carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate has a molecular weight of 214.29 g/mol, XLogP of 0.46, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate is sourced from PubChem (CID 123270821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).