2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine

C13H22N8OS — CID 57058574

IUPAC2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine
SMILESCCC(Cc1csc(N=C(N)N)n1)N(CCOC)/C(N)=N/C#N
InChIInChI=1S/C13H22N8OS/c1-3-10(21(4-5-22-2)12(17)18-8-14)6-9-7-23-13(19-9)20-11(15)16/h7,10H,3-6H2,1-2H3,(H2,17,18)(H4,15,16,19,20)
InChIKeyDOBDXSRYYQGBAF-UHFFFAOYSA-N
MW338.44 g/mol
LogP0.11
Rot. Bonds8

About 2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine

2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine (PubChem CID 57058574) has the molecular formula C13H22N8OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine
PubChem CID57058574
Molecular FormulaC13H22N8OS
Molecular Weight338.44 g/mol
Exact Mass338.16
IUPAC Name2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine
SMILESCCC(Cc1csc(N=C(N)N)n1)N(CCOC)/C(N)=N/C#N
InChIInChI=1S/C13H22N8OS/c1-3-10(21(4-5-22-2)12(17)18-8-14)6-9-7-23-13(19-9)20-11(15)16/h7,10H,3-6H2,1-2H3,(H2,17,18)(H4,15,16,19,20)
InChIKeyDOBDXSRYYQGBAF-UHFFFAOYSA-N
XLogP0.11
TPSA151.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine?
The IUPAC name of 2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine (CID 57058574) is 2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine is CCC(Cc1csc(N=C(N)N)n1)N(CCOC)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine?
The InChIKey is DOBDXSRYYQGBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N8OS/c1-3-10(21(4-5-22-2)12(17)18-8-14)6-9-7-23-13(19-9)20-11(15)16/h7,10H,3-6H2,1-2H3,(H2,17,18)(H4,15,16,19,20).
What are the key properties of 2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine?
2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine has a molecular weight of 338.44 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-1-(2-methoxyethyl)guanidine is sourced from PubChem (CID 57058574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).