methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate

C14H24N6O4S2 — CID 118102247

About methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate

methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate (PubChem CID 118102247) has the molecular formula C14H24N6O4S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate.

Molecular Properties

• Compound Name: methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate
• PubChem CID: 118102247
• Molecular Formula: C14H24N6O4S2
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.13
• IUPAC Name: methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate
• SMILES: [H]/N=C(C(=O)NC1C(=O)N(S(C)(=O)=O)C1CN(C)C)\C(=C\C)\N=C(\N)SC
• InChI: InChI=1S/C14H24N6O4S2/c1-6-8(17-14(16)25-4)10(15)12(21)18-11-9(7-19(2)3)20(13(11)22)26(5,23)24/h6,9,11,15H,7H2,1-5H3,(H2,16,17)(H,18,21)/b8-6-,15-10+
• InChIKey: KUARKZQTYWTZLV-FGYNHCNGSA-N
• XLogP: -1.20
• TPSA: 149.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate?

The IUPAC name of 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) is methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate.

What is the SMILES notation for methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate?

The canonical SMILES for methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate is [H]/N=C(C(=O)NC1C(=O)N(S(C)(=O)=O)C1CN(C)C)\C(=C\C)\N=C(\N)SC.

What is the InChIKey of methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate?

The InChIKey is KUARKZQTYWTZLV-FGYNHCNGSA-N. The full InChI is InChI=1S/C14H24N6O4S2/c1-6-8(17-14(16)25-4)10(15)12(21)18-11-9(7-19(2)3)20(13(11)22)26(5,23)24/h6,9,11,15H,7H2,1-5H3,(H2,16,17)(H,18,21)/b8-6-,15-10+.

What are the key properties of methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate?

methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate has a molecular weight of 404.52 g/mol, XLogP of -1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N'-[(Z)-5-[[2-[(dimethylamino)methyl]-1-methylsulfonyl-4-oxoazetidin-3-yl]amino]-4-imino-5-oxopent-2-en-3-yl]carbamimidothioate is sourced from PubChem (CID 118102247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).