1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine

C11H19N9S2 — CID 54303182

IUPAC1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCN/C(N)=N/CCSCc1nncs1
InChIInChI=1S/C11H19N9S2/c1-14-11(18-7-12)17-3-2-15-10(13)16-4-5-21-6-9-20-19-8-22-9/h8H,2-6H2,1H3,(H3,13,15,16)(H2,14,17,18)
InChIKeySFQZGANYKSECFY-UHFFFAOYSA-N
MW341.47 g/mol
LogP-0.68
Rot. Bonds8

About 1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine

1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine (PubChem CID 54303182) has the molecular formula C11H19N9S2 and a molecular weight of 341.47 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine
PubChem CID54303182
Molecular FormulaC11H19N9S2
Molecular Weight341.47 g/mol
Exact Mass341.12
IUPAC Name1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCN/C(N)=N/CCSCc1nncs1
InChIInChI=1S/C11H19N9S2/c1-14-11(18-7-12)17-3-2-15-10(13)16-4-5-21-6-9-20-19-8-22-9/h8H,2-6H2,1H3,(H3,13,15,16)(H2,14,17,18)
InChIKeySFQZGANYKSECFY-UHFFFAOYSA-N
XLogP-0.68
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine
CID 54216108
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54407518
1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54066319
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 20537938
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-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 21298796
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-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine (CID 54303182) is 1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine is C/N=C(\NC#N)NCCN/C(N)=N/CCSCc1nncs1.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
The InChIKey is SFQZGANYKSECFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N9S2/c1-14-11(18-7-12)17-3-2-15-10(13)16-4-5-21-6-9-20-19-8-22-9/h8H,2-6H2,1H3,(H3,13,15,16)(H2,14,17,18).
What are the key properties of 1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine has a molecular weight of 341.47 g/mol, XLogP of -0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[[N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine is sourced from PubChem (CID 54303182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).