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

C13H22N8OS — CID 23330849

IUPAC1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine
SMILESCCC(Cc1csc(N=C(N)N)n1)N/C(=N/CCOC)NC#N
InChIInChI=1S/C13H22N8OS/c1-3-9(19-12(18-8-14)17-4-5-22-2)6-10-7-23-13(20-10)21-11(15)16/h7,9H,3-6H2,1-2H3,(H2,17,18,19)(H4,15,16,20,21)
InChIKeyWSJVYMFOWFDICK-UHFFFAOYSA-N
MW338.44 g/mol
LogP0.03
Rot. Bonds8

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

1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine (PubChem CID 23330849) has the molecular formula C13H22N8OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine
PubChem CID23330849
Molecular FormulaC13H22N8OS
Molecular Weight338.44 g/mol
Exact Mass338.16
IUPAC Name1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine
SMILESCCC(Cc1csc(N=C(N)N)n1)N/C(=N/CCOC)NC#N
InChIInChI=1S/C13H22N8OS/c1-3-9(19-12(18-8-14)17-4-5-22-2)6-10-7-23-13(20-10)21-11(15)16/h7,9H,3-6H2,1-2H3,(H2,17,18,19)(H4,15,16,20,21)
InChIKeyWSJVYMFOWFDICK-UHFFFAOYSA-N
XLogP0.03
TPSA146.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine (CID 23330849) is 1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine is CCC(Cc1csc(N=C(N)N)n1)N/C(=N/CCOC)NC#N.
What is the InChIKey of 1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine?
The InChIKey is WSJVYMFOWFDICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N8OS/c1-3-9(19-12(18-8-14)17-4-5-22-2)6-10-7-23-13(20-10)21-11(15)16/h7,9H,3-6H2,1-2H3,(H2,17,18,19)(H4,15,16,20,21).
What are the key properties of 1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine?
1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine has a molecular weight of 338.44 g/mol, XLogP of 0.03, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[1-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butan-2-yl]-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 23330849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).