methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate

C11H16IN5O2S — CID 118102154

IUPACmethyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate
SMILES[H]/N=C(C(=O)NC1C(=O)NC1CI)\C(=C\C)\N=C(\N)SC
InChIInChI=1S/C11H16IN5O2S/c1-3-5(16-11(14)20-2)7(13)9(18)17-8-6(4-12)15-10(8)19/h3,6,8,13H,4H2,1-2H3,(H2,14,16)(H,15,19)(H,17,18)/b5-3-,13-7+
InChIKeyBABIVYCQJLMGBY-UUBQBMLNSA-N
MW409.25 g/mol
LogP0.01
Rot. Bonds5

About methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate

methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate (PubChem CID 118102154) has the molecular formula C11H16IN5O2S and a molecular weight of 409.25 g/mol. Its IUPAC name is methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate
PubChem CID118102154
Molecular FormulaC11H16IN5O2S
Molecular Weight409.25 g/mol
Exact Mass409.01
IUPAC Namemethyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate
SMILES[H]/N=C(C(=O)NC1C(=O)NC1CI)\C(=C\C)\N=C(\N)SC
InChIInChI=1S/C11H16IN5O2S/c1-3-5(16-11(14)20-2)7(13)9(18)17-8-6(4-12)15-10(8)19/h3,6,8,13H,4H2,1-2H3,(H2,14,16)(H,15,19)(H,17,18)/b5-3-,13-7+
InChIKeyBABIVYCQJLMGBY-UUBQBMLNSA-N
XLogP0.01
TPSA120.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N'-[4-[[2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-3-imino-4-oxobut-1-en-2-yl]carbamimidothioate
CID 89820541
ethyl N'-[3-imino-4-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-4-oxobut-1-en-2-yl]carbamimidothioate
CID 89820596
methyl N'-[(Z)-5-[[2-(azidomethyl)-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate
CID 89820597
methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate
CID 118102247

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate?
The IUPAC name of methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate (CID 118102154) is methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate?
The canonical SMILES for methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate is [H]/N=C(C(=O)NC1C(=O)NC1CI)\C(=C\C)\N=C(\N)SC.
What is the InChIKey of methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate?
The InChIKey is BABIVYCQJLMGBY-UUBQBMLNSA-N. The full InChI is InChI=1S/C11H16IN5O2S/c1-3-5(16-11(14)20-2)7(13)9(18)17-8-6(4-12)15-10(8)19/h3,6,8,13H,4H2,1-2H3,(H2,14,16)(H,15,19)(H,17,18)/b5-3-,13-7+.
What are the key properties of methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate?
methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate has a molecular weight of 409.25 g/mol, XLogP of 0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate is sourced from PubChem (CID 118102154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).