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

C12H15N5S2 — CID 54304952

IUPAC2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESC#CCC/N=C(\NC#N)NCCSCc1nccs1
InChIInChI=1S/C12H15N5S2/c1-2-3-4-15-12(17-10-13)16-5-7-18-9-11-14-6-8-19-11/h1,6,8H,3-5,7,9H2,(H2,15,16,17)
InChIKeySGVKBDDGCZEZGL-UHFFFAOYSA-N
MW293.42 g/mol
LogP1.42
Rot. Bonds7

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

2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 54304952) has the molecular formula C12H15N5S2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
PubChem CID54304952
Molecular FormulaC12H15N5S2
Molecular Weight293.42 g/mol
Exact Mass293.08
IUPAC Name2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESC#CCC/N=C(\NC#N)NCCSCc1nccs1
InChIInChI=1S/C12H15N5S2/c1-2-3-4-15-12(17-10-13)16-5-7-18-9-11-14-6-8-19-11/h1,6,8H,3-5,7,9H2,(H2,15,16,17)
InChIKeySGVKBDDGCZEZGL-UHFFFAOYSA-N
XLogP1.42
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 51.42
H-Bond Donors ≤ 52
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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Related Compounds

3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile
CID 70541836
1-ethyl-3-prop-2-ynyl-2-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 137060598
1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine
CID 110182152
1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 173446355
N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54115598
1-cyano-2-(2-hydroxyethyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 54094238
2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 88787457
1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54395031
2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 20567731
carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid
CID 88679811
1-cyano-3-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182409
1-cyano-2-[2-(2-hydroxyethylamino)ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182484

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (CID 54304952) is 2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is C#CCC/N=C(\NC#N)NCCSCc1nccs1.
What is the InChIKey of 2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is SGVKBDDGCZEZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S2/c1-2-3-4-15-12(17-10-13)16-5-7-18-9-11-14-6-8-19-11/h1,6,8H,3-5,7,9H2,(H2,15,16,17).
What are the key properties of 2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 293.42 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 54304952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).