1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine

C10H16N6S — CID 54275032

IUPAC1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine
SMILESC/N=C(\NC#N)NCCCNCc1nccs1
InChIInChI=1S/C10H16N6S/c1-12-10(16-8-11)15-4-2-3-13-7-9-14-5-6-17-9/h5-6,13H,2-4,7H2,1H3,(H2,12,15,16)
InChIKeyRMVBPSNFYAVSPQ-UHFFFAOYSA-N
MW252.35 g/mol
LogP0.27
Rot. Bonds6

About 1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine

1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine (PubChem CID 54275032) has the molecular formula C10H16N6S and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine
PubChem CID54275032
Molecular FormulaC10H16N6S
Molecular Weight252.35 g/mol
Exact Mass252.12
IUPAC Name1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine
SMILESC/N=C(\NC#N)NCCCNCc1nccs1
InChIInChI=1S/C10H16N6S/c1-12-10(16-8-11)15-4-2-3-13-7-9-14-5-6-17-9/h5-6,13H,2-4,7H2,1H3,(H2,12,15,16)
InChIKeyRMVBPSNFYAVSPQ-UHFFFAOYSA-N
XLogP0.27
TPSA85.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 50.27
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': '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-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine (CID 54275032) is 1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine is C/N=C(\NC#N)NCCCNCc1nccs1.
What is the InChIKey of 1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine?
The InChIKey is RMVBPSNFYAVSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6S/c1-12-10(16-8-11)15-4-2-3-13-7-9-14-5-6-17-9/h5-6,13H,2-4,7H2,1H3,(H2,12,15,16).
What are the key properties of 1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine?
1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine has a molecular weight of 252.35 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[3-(1,3-thiazol-2-ylmethylamino)propyl]guanidine is sourced from PubChem (CID 54275032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).