2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine

C12H20N6S2 — CID 20567435

IUPAC2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESCN(C)CCN(CCSCc1nccs1)/C(N)=N/C#N
InChIInChI=1S/C12H20N6S2/c1-17(2)4-5-18(12(14)16-10-13)6-8-19-9-11-15-3-7-20-11/h3,7H,4-6,8-9H2,1-2H3,(H2,14,16)
InChIKeyFGVRJOGCCBXXJG-UHFFFAOYSA-N
MW312.47 g/mol
LogP1.04
Rot. Bonds8

About 2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine

2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 20567435) has the molecular formula C12H20N6S2 and a molecular weight of 312.47 g/mol. Its IUPAC name is 2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
PubChem CID20567435
Molecular FormulaC12H20N6S2
Molecular Weight312.47 g/mol
Exact Mass312.12
IUPAC Name2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESCN(C)CCN(CCSCc1nccs1)/C(N)=N/C#N
InChIInChI=1S/C12H20N6S2/c1-17(2)4-5-18(12(14)16-10-13)6-8-19-9-11-15-3-7-20-11/h3,7H,4-6,8-9H2,1-2H3,(H2,14,16)
InChIKeyFGVRJOGCCBXXJG-UHFFFAOYSA-N
XLogP1.04
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 51.04
H-Bond Donors ≤ 51
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': '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-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (CID 20567435) is 2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is CN(C)CCN(CCSCc1nccs1)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is FGVRJOGCCBXXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S2/c1-17(2)4-5-18(12(14)16-10-13)6-8-19-9-11-15-3-7-20-11/h3,7H,4-6,8-9H2,1-2H3,(H2,14,16).
What are the key properties of 2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 312.47 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[2-(dimethylamino)ethyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 20567435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).