2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine

C9H18N8O2S3 — CID 70458329

IUPAC2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
SMILESCNS(=O)(=O)N/C(N)=N/CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C9H18N8O2S3/c1-13-22(18,19)17-8(12)14-2-3-20-4-6-5-21-9(15-6)16-7(10)11/h5,13H,2-4H2,1H3,(H3,12,14,17)(H4,10,11,15,16)
InChIKeyWWVWHYKCPGDIDI-UHFFFAOYSA-N
MW366.50 g/mol
LogP-1.35
Rot. Bonds8

About 2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine

2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine (PubChem CID 70458329) has the molecular formula C9H18N8O2S3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine.

Molecular Properties

Compound Name2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
PubChem CID70458329
Molecular FormulaC9H18N8O2S3
Molecular Weight366.50 g/mol
Exact Mass366.07
IUPAC Name2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
SMILESCNS(=O)(=O)N/C(N)=N/CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C9H18N8O2S3/c1-13-22(18,19)17-8(12)14-2-3-20-4-6-5-21-9(15-6)16-7(10)11/h5,13H,2-4H2,1H3,(H3,12,14,17)(H4,10,11,15,16)
InChIKeyWWVWHYKCPGDIDI-UHFFFAOYSA-N
XLogP-1.35
TPSA173.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine?
The IUPAC name of 2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine (CID 70458329) is 2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine.
What is the SMILES notation for 2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine?
The canonical SMILES for 2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine is CNS(=O)(=O)N/C(N)=N/CCSCc1csc(N=C(N)N)n1.
What is the InChIKey of 2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine?
The InChIKey is WWVWHYKCPGDIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N8O2S3/c1-13-22(18,19)17-8(12)14-2-3-20-4-6-5-21-9(15-6)16-7(10)11/h5,13H,2-4H2,1H3,(H3,12,14,17)(H4,10,11,15,16).
What are the key properties of 2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine?
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine has a molecular weight of 366.50 g/mol, XLogP of -1.35, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine is sourced from PubChem (CID 70458329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).