methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate

C9H14N8S3 — CID 131711999

IUPACmethyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate
SMILESCS/C(=N\CCSCc1nsc(N=C(N)N)n1)NC#N
InChIInChI=1S/C9H14N8S3/c1-18-8(14-5-10)13-2-3-19-4-6-15-9(20-17-6)16-7(11)12/h2-4H2,1H3,(H,13,14)(H4,11,12,15,16,17)
InChIKeyOOQXOCKWFGBDJZ-UHFFFAOYSA-N
MW330.47 g/mol
LogP0.47
Rot. Bonds6

About methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate

methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate (PubChem CID 131711999) has the molecular formula C9H14N8S3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate
PubChem CID131711999
Molecular FormulaC9H14N8S3
Molecular Weight330.47 g/mol
Exact Mass330.05
IUPAC Namemethyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate
SMILESCS/C(=N\CCSCc1nsc(N=C(N)N)n1)NC#N
InChIInChI=1S/C9H14N8S3/c1-18-8(14-5-10)13-2-3-19-4-6-15-9(20-17-6)16-7(11)12/h2-4H2,1H3,(H,13,14)(H4,11,12,15,16,17)
InChIKeyOOQXOCKWFGBDJZ-UHFFFAOYSA-N
XLogP0.47
TPSA138.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-cyano-1-methyl-1-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 57108936
5-[2-(2,2,2-Trifluoroethyl)guanidino]-3-[2-(3-cyano-2-methylisothioureido)ethylthiomethyl]-1,2,4-thiadiazole
CID 131712891
2-[(5-Guanidino-1,2,4-thiadiazol-3-yl)methylthio]ethylamine
CID 20402116
1-Cyano-3-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]-2-methylguanidine
CID 20537936
3-[2-(2-Cyano-3-methylguanidino)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537938
3-[2-(2-Cyano-3-methylguanidino)-ethylsulphinylmethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537943
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
CID 20537946
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 20537947
2-(2-Aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 20537952
3-[2-(3-Methylthioureido)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 54428626
2-Cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine
CID 56999556
2-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine
CID 70457998

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate (CID 131711999) is methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate is CS/C(=N\CCSCc1nsc(N=C(N)N)n1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate?
The InChIKey is OOQXOCKWFGBDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N8S3/c1-18-8(14-5-10)13-2-3-19-4-6-15-9(20-17-6)16-7(11)12/h2-4H2,1H3,(H,13,14)(H4,11,12,15,16,17).
What are the key properties of methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate?
methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate has a molecular weight of 330.47 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate is sourced from PubChem (CID 131711999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).