2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine

C11H18N8S — CID 18955798

IUPAC2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine
SMILESCN(CCCCc1csc(N=C(N)N)n1)/C(N)=N/C#N
InChIInChI=1S/C11H18N8S/c1-19(10(15)16-7-12)5-3-2-4-8-6-20-11(17-8)18-9(13)14/h6H,2-5H2,1H3,(H2,15,16)(H4,13,14,17,18)
InChIKeyKDKDKMYSEAJRSX-UHFFFAOYSA-N
MW294.39 g/mol
LogP0.10
Rot. Bonds6

About 2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine

2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine (PubChem CID 18955798) has the molecular formula C11H18N8S and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine.

Molecular Properties

Compound Name2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine
PubChem CID18955798
Molecular FormulaC11H18N8S
Molecular Weight294.39 g/mol
Exact Mass294.14
IUPAC Name2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine
SMILESCN(CCCCc1csc(N=C(N)N)n1)/C(N)=N/C#N
InChIInChI=1S/C11H18N8S/c1-19(10(15)16-7-12)5-3-2-4-8-6-20-11(17-8)18-9(13)14/h6H,2-5H2,1H3,(H2,15,16)(H4,13,14,17,18)
InChIKeyKDKDKMYSEAJRSX-UHFFFAOYSA-N
XLogP0.10
TPSA142.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine?
The IUPAC name of 2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine (CID 18955798) is 2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine.
What is the SMILES notation for 2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine?
The canonical SMILES for 2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine is CN(CCCCc1csc(N=C(N)N)n1)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine?
The InChIKey is KDKDKMYSEAJRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N8S/c1-19(10(15)16-7-12)5-3-2-4-8-6-20-11(17-8)18-9(13)14/h6H,2-5H2,1H3,(H2,15,16)(H4,13,14,17,18).
What are the key properties of 2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine?
2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine has a molecular weight of 294.39 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-1-methylguanidine is sourced from PubChem (CID 18955798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).