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

C11H18N8S — CID 23330869

IUPAC1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCc1csc(N=C(N)N)n1
InChIInChI=1S/C11H18N8S/c1-15-10(17-7-12)16-5-3-2-4-8-6-20-11(18-8)19-9(13)14/h6H,2-5H2,1H3,(H2,15,16,17)(H4,13,14,18,19)
InChIKeyQYXHFICHKVRPSH-UHFFFAOYSA-N
MW294.39 g/mol
LogP0.02
Rot. Bonds6

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

1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine (PubChem CID 23330869) has the molecular formula C11H18N8S and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine
PubChem CID23330869
Molecular FormulaC11H18N8S
Molecular Weight294.39 g/mol
Exact Mass294.14
IUPAC Name1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCc1csc(N=C(N)N)n1
InChIInChI=1S/C11H18N8S/c1-15-10(17-7-12)16-5-3-2-4-8-6-20-11(18-8)19-9(13)14/h6H,2-5H2,1H3,(H2,15,16,17)(H4,13,14,18,19)
InChIKeyQYXHFICHKVRPSH-UHFFFAOYSA-N
XLogP0.02
TPSA137.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 50.02
H-Bond Donors ≤ 54
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': '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-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine (CID 23330869) is 1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine is C/N=C(\NC#N)NCCCCc1csc(N=C(N)N)n1.
What is the InChIKey of 1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine?
The InChIKey is QYXHFICHKVRPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N8S/c1-15-10(17-7-12)16-5-3-2-4-8-6-20-11(18-8)19-9(13)14/h6H,2-5H2,1H3,(H2,15,16,17)(H4,13,14,18,19).
What are the key properties of 1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine?
1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine has a molecular weight of 294.39 g/mol, XLogP of 0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-2-methylguanidine is sourced from PubChem (CID 23330869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).