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

C9H15N9OS2 — CID 20537943

IUPAC1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCS(=O)Cc1nsc(N=C(N)N)n1
InChIInChI=1S/C9H15N9OS2/c1-13-8(15-5-10)14-2-3-21(19)4-6-16-9(20-18-6)17-7(11)12/h2-4H2,1H3,(H2,13,14,15)(H4,11,12,16,17,18)
InChIKeyJQCAWQXVACQOCO-UHFFFAOYSA-N
MW329.42 g/mol
LogP-1.66
Rot. Bonds6

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

1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine (PubChem CID 20537943) has the molecular formula C9H15N9OS2 and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine
PubChem CID20537943
Molecular FormulaC9H15N9OS2
Molecular Weight329.42 g/mol
Exact Mass329.08
IUPAC Name1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCS(=O)Cc1nsc(N=C(N)N)n1
InChIInChI=1S/C9H15N9OS2/c1-13-8(15-5-10)14-2-3-21(19)4-6-16-9(20-18-6)17-7(11)12/h2-4H2,1H3,(H2,13,14,15)(H4,11,12,16,17,18)
InChIKeyJQCAWQXVACQOCO-UHFFFAOYSA-N
XLogP-1.66
TPSA167.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine (CID 20537943) is 1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine is C/N=C(\NC#N)NCCS(=O)Cc1nsc(N=C(N)N)n1.
What is the InChIKey of 1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine?
The InChIKey is JQCAWQXVACQOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N9OS2/c1-13-8(15-5-10)14-2-3-21(19)4-6-16-9(20-18-6)17-7(11)12/h2-4H2,1H3,(H2,13,14,15)(H4,11,12,16,17,18).
What are the key properties of 1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine?
1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine has a molecular weight of 329.42 g/mol, XLogP of -1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 20537943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).