2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine

C9H15N9S2 — CID 56999556

IUPAC2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine
SMILESCN(CCSCc1nsc(N=C(N)N)n1)/C(N)=N/C#N
InChIInChI=1S/C9H15N9S2/c1-18(8(13)14-5-10)2-3-19-4-6-15-9(20-17-6)16-7(11)12/h2-4H2,1H3,(H2,13,14)(H4,11,12,15,16,17)
InChIKeyGRKJSDSTAQXCGS-UHFFFAOYSA-N
MW313.42 g/mol
LogP-0.60
Rot. Bonds6

About 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine

2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine (PubChem CID 56999556) has the molecular formula C9H15N9S2 and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine.

Molecular Properties

Compound Name2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine
PubChem CID56999556
Molecular FormulaC9H15N9S2
Molecular Weight313.42 g/mol
Exact Mass313.09
IUPAC Name2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine
SMILESCN(CCSCc1nsc(N=C(N)N)n1)/C(N)=N/C#N
InChIInChI=1S/C9H15N9S2/c1-18(8(13)14-5-10)2-3-19-4-6-15-9(20-17-6)16-7(11)12/h2-4H2,1H3,(H2,13,14)(H4,11,12,15,16,17)
InChIKeyGRKJSDSTAQXCGS-UHFFFAOYSA-N
XLogP-0.60
TPSA155.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
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': '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-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine?
The IUPAC name of 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine (CID 56999556) is 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine.
What is the SMILES notation for 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine?
The canonical SMILES for 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine is CN(CCSCc1nsc(N=C(N)N)n1)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine?
The InChIKey is GRKJSDSTAQXCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N9S2/c1-18(8(13)14-5-10)2-3-19-4-6-15-9(20-17-6)16-7(11)12/h2-4H2,1H3,(H2,13,14)(H4,11,12,15,16,17).
What are the key properties of 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine?
2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine has a molecular weight of 313.42 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine is sourced from PubChem (CID 56999556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).