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

C10H16N8S3 — CID 154476266

IUPACmethyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate
SMILESCS/C(=N\CCCSCc1nsc(N=C(N)N)n1)NC#N
InChIInChI=1S/C10H16N8S3/c1-19-9(15-6-11)14-3-2-4-20-5-7-16-10(21-18-7)17-8(12)13/h2-5H2,1H3,(H,14,15)(H4,12,13,16,17,18)
InChIKeySJNUMMFBKJIFOX-UHFFFAOYSA-N
MW344.50 g/mol
LogP0.86
Rot. Bonds7

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

methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate (PubChem CID 154476266) has the molecular formula C10H16N8S3 and a molecular weight of 344.50 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate
PubChem CID154476266
Molecular FormulaC10H16N8S3
Molecular Weight344.50 g/mol
Exact Mass344.07
IUPAC Namemethyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate
SMILESCS/C(=N\CCCSCc1nsc(N=C(N)N)n1)NC#N
InChIInChI=1S/C10H16N8S3/c1-19-9(15-6-11)14-3-2-4-20-5-7-16-10(21-18-7)17-8(12)13/h2-5H2,1H3,(H,14,15)(H4,12,13,16,17,18)
InChIKeySJNUMMFBKJIFOX-UHFFFAOYSA-N
XLogP0.86
TPSA138.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate (CID 154476266) is methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate is CS/C(=N\CCCSCc1nsc(N=C(N)N)n1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate?
The InChIKey is SJNUMMFBKJIFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N8S3/c1-19-9(15-6-11)14-3-2-4-20-5-7-16-10(21-18-7)17-8(12)13/h2-5H2,1H3,(H,14,15)(H4,12,13,16,17,18).
What are the key properties of methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate?
methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate has a molecular weight of 344.50 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate is sourced from PubChem (CID 154476266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).