1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine

C9H13N5OS — CID 54407518

IUPAC1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1ccon1
InChIInChI=1S/C9H13N5OS/c1-11-9(13-7-10)12-3-5-16-6-8-2-4-15-14-8/h2,4H,3,5-6H2,1H3,(H2,11,12,13)
InChIKeyVRTTUQALHOQRRQ-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.55
Rot. Bonds5

About 1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine

1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 54407518) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine
PubChem CID54407518
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1ccon1
InChIInChI=1S/C9H13N5OS/c1-11-9(13-7-10)12-3-5-16-6-8-2-4-15-14-8/h2,4H,3,5-6H2,1H3,(H2,11,12,13)
InChIKeyVRTTUQALHOQRRQ-UHFFFAOYSA-N
XLogP0.55
TPSA86.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.55
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

1-cyano-2-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54242987
methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate
CID 21313914
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
1-cyano-2-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54178994
1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine
CID 54453852
1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54209434
1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 90646399
1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 20537938

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine (CID 54407518) is 1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine is C/N=C(\NC#N)NCCSCc1ccon1.
What is the InChIKey of 1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is VRTTUQALHOQRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-11-9(13-7-10)12-3-5-16-6-8-2-4-15-14-8/h2,4H,3,5-6H2,1H3,(H2,11,12,13).
What are the key properties of 1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine?
1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 239.30 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 54407518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).