(Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine

C18H28N8O4S2 — CID 88701578

About (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine

(Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine (PubChem CID 88701578) has the molecular formula C18H28N8O4S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
• PubChem CID: 88701578
• Molecular Formula: C18H28N8O4S2
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.17
• IUPAC Name: (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
• SMILES: C/N=C(\NC#N)NCCCCc1csc(N/C(N)=N/CCSC)n1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C14H24N8S2.C4H4O4/c1-17-13(20-10-15)19-6-4-3-5-11-9-24-14(21-11)22-12(16)18-7-8-23-2;5-3(6)1-2-4(7)8/h9H,3-8H2,1-2H3,(H2,17,19,20)(H3,16,18,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: SFGKMVFYEDARJR-BTJKTKAUSA-N
• XLogP: 0.91
• TPSA: 198.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?

The IUPAC name of (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine (CID 88701578) is (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine.

What is the SMILES notation for (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?

The canonical SMILES for (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine is C/N=C(\NC#N)NCCCCc1csc(N/C(N)=N/CCSC)n1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?

The InChIKey is SFGKMVFYEDARJR-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H24N8S2.C4H4O4/c1-17-13(20-10-15)19-6-4-3-5-11-9-24-14(21-11)22-12(16)18-7-8-23-2;5-3(6)1-2-4(7)8/h9H,3-8H2,1-2H3,(H2,17,19,20)(H3,16,18,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?

(Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine has a molecular weight of 484.61 g/mol, XLogP of 0.91, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine is sourced from PubChem (CID 88701578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).