3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide

C9H17N7O2S3 — CID 12918382

IUPAC3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide
SMILESCNS(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C9H17N7O2S3/c1-13-21(17,18)16-7(10)2-3-19-4-6-5-20-9(14-6)15-8(11)12/h5,13H,2-4H2,1H3,(H2,10,16)(H4,11,12,14,15)
InChIKeyVAUMYKICKNTWID-UHFFFAOYSA-N
MW351.48 g/mol
LogP-0.51
Rot. Bonds8

About 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide

3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide (PubChem CID 12918382) has the molecular formula C9H17N7O2S3 and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide.

Molecular Properties

Compound Name3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide
PubChem CID12918382
Molecular FormulaC9H17N7O2S3
Molecular Weight351.48 g/mol
Exact Mass351.06
IUPAC Name3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide
SMILESCNS(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C9H17N7O2S3/c1-13-21(17,18)16-7(10)2-3-19-4-6-5-20-9(14-6)15-8(11)12/h5,13H,2-4H2,1H3,(H2,10,16)(H4,11,12,14,15)
InChIKeyVAUMYKICKNTWID-UHFFFAOYSA-N
XLogP-0.51
TPSA161.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

Famotidine
CID 5702160
Gastro
CID 3325
Panalba
CID 5353622
Famotidine sulfoxide
CID 13949559
3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide
CID 12881447
N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide
CID 12961491
Famotidine cyanoamidine
CID 15572361
Guanidine, (4-(((2-((4-amino-1-oxido-1,2,5-thiadiazol-3-YL)amino)ethyl)thio)methyl)-2-thiazolyl)-
CID 135564658
5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-(propylsulfamoyl)pentanimidamide
CID 12806001
Famotidine Hydrochloride
CID 44511388
Tuvatidine
CID 135481901
N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 15572368

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide?
The IUPAC name of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide (CID 12918382) is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide.
What is the SMILES notation for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide?
The canonical SMILES for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide is CNS(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1.
What is the InChIKey of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide?
The InChIKey is VAUMYKICKNTWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N7O2S3/c1-13-21(17,18)16-7(10)2-3-19-4-6-5-20-9(14-6)15-8(11)12/h5,13H,2-4H2,1H3,(H2,10,16)(H4,11,12,14,15).
What are the key properties of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide?
3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide has a molecular weight of 351.48 g/mol, XLogP of -0.51, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(methylsulfamoyl)propanimidamide is sourced from PubChem (CID 12918382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).