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

C10H17N9S2 — CID 88751014

IUPAC2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine
SMILESCCN(CCSCc1nsc(N=C(N)N)n1)/C(N)=N/C#N
InChIInChI=1S/C10H17N9S2/c1-2-19(9(14)15-6-11)3-4-20-5-7-16-10(21-18-7)17-8(12)13/h2-5H2,1H3,(H2,14,15)(H4,12,13,16,17,18)
InChIKeyFNGGVVDPNPXMIW-UHFFFAOYSA-N
MW327.44 g/mol
LogP-0.21
Rot. Bonds7

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

2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine (PubChem CID 88751014) has the molecular formula C10H17N9S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine.

Molecular Properties

Compound Name2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine
PubChem CID88751014
Molecular FormulaC10H17N9S2
Molecular Weight327.44 g/mol
Exact Mass327.10
IUPAC Name2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine
SMILESCCN(CCSCc1nsc(N=C(N)N)n1)/C(N)=N/C#N
InChIInChI=1S/C10H17N9S2/c1-2-19(9(14)15-6-11)3-4-20-5-7-16-10(21-18-7)17-8(12)13/h2-5H2,1H3,(H2,14,15)(H4,12,13,16,17,18)
InChIKeyFNGGVVDPNPXMIW-UHFFFAOYSA-N
XLogP-0.21
TPSA155.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 5-0.21
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-ethylguanidine?
The IUPAC name of 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine (CID 88751014) is 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine.
What is the SMILES notation for 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine?
The canonical SMILES for 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine is CCN(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-ethylguanidine?
The InChIKey is FNGGVVDPNPXMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N9S2/c1-2-19(9(14)15-6-11)3-4-20-5-7-16-10(21-18-7)17-8(12)13/h2-5H2,1H3,(H2,14,15)(H4,12,13,16,17,18).
What are the key properties of 2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine?
2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine has a molecular weight of 327.44 g/mol, XLogP of -0.21, 7 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-ethylguanidine is sourced from PubChem (CID 88751014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).