1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine

C11H15ClN6S — CID 54209434

IUPAC1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1cnc(C)nc1Cl
InChIInChI=1S/C11H15ClN6S/c1-8-16-5-9(10(12)18-8)6-19-4-3-15-11(14-2)17-7-13/h5H,3-4,6H2,1-2H3,(H2,14,15,17)
InChIKeyPUWUREFWVVNPHS-UHFFFAOYSA-N
MW298.80 g/mol
LogP1.32
Rot. Bonds5

About 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine

1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine (PubChem CID 54209434) has the molecular formula C11H15ClN6S and a molecular weight of 298.80 g/mol. Its IUPAC name is 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
PubChem CID54209434
Molecular FormulaC11H15ClN6S
Molecular Weight298.80 g/mol
Exact Mass298.08
IUPAC Name1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1cnc(C)nc1Cl
InChIInChI=1S/C11H15ClN6S/c1-8-16-5-9(10(12)18-8)6-19-4-3-15-11(14-2)17-7-13/h5H,3-4,6H2,1-2H3,(H2,14,15,17)
InChIKeyPUWUREFWVVNPHS-UHFFFAOYSA-N
XLogP1.32
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 51.32
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-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine
CID 54152626
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
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-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54066319
1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
1-cyano-2-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54178994
1-cyano-2-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54242987
1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54407518
1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine
CID 110182561
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine
CID 100961380

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine?
The IUPAC name of 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine (CID 54209434) is 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine?
The canonical SMILES for 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine is C/N=C(\NC#N)NCCSCc1cnc(C)nc1Cl.
What is the InChIKey of 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine?
The InChIKey is PUWUREFWVVNPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN6S/c1-8-16-5-9(10(12)18-8)6-19-4-3-15-11(14-2)17-7-13/h5H,3-4,6H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine?
1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine has a molecular weight of 298.80 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 54209434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).