(Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine

C13H18N8O4S2 — CID 88752112

IUPAC(Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
SMILESN#CN/C(N)=N/CCSCc1csc(N=C(N)N)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H14N8S2.C4H4O4/c10-5-15-8(13)14-1-2-18-3-6-4-19-9(16-6)17-7(11)12;5-3(6)1-2-4(7)8/h4H,1-3H2,(H3,13,14,15)(H4,11,12,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyASXNVLMLBVSWSU-BTJKTKAUSA-N
MW414.47 g/mol
LogP-0.62
Rot. Bonds8

About (Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine

(Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 88752112) has the molecular formula C13H18N8O4S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
PubChem CID88752112
Molecular FormulaC13H18N8O4S2
Molecular Weight414.47 g/mol
Exact Mass414.09
IUPAC Name(Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
SMILESN#CN/C(N)=N/CCSCc1csc(N=C(N)N)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H14N8S2.C4H4O4/c10-5-15-8(13)14-1-2-18-3-6-4-19-9(16-6)17-7(11)12;5-3(6)1-2-4(7)8/h4H,1-3H2,(H3,13,14,15)(H4,11,12,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyASXNVLMLBVSWSU-BTJKTKAUSA-N
XLogP-0.62
TPSA226.09 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of (Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (CID 88752112) is (Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is N#CN/C(N)=N/CCSCc1csc(N=C(N)N)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is ASXNVLMLBVSWSU-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H14N8S2.C4H4O4/c10-5-15-8(13)14-1-2-18-3-6-4-19-9(16-6)17-7(11)12;5-3(6)1-2-4(7)8/h4H,1-3H2,(H3,13,14,15)(H4,11,12,16,17);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-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
(Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 414.47 g/mol, XLogP of -0.62, 8 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-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 88752112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).