1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine

C21H27N9O4S4 — CID 110185181

IUPAC1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine
SMILESC/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccccn2)c1
InChIInChI=1S/C21H27N9O4S4/c1-24-20(26-9-10-35-13-16-14-36-21(28-16)29-19(22)23)30-38(33,34)18-7-4-6-17(11-18)37(31,32)27-12-15-5-2-3-8-25-15/h2-8,11,14,27H,9-10,12-13H2,1H3,(H2,24,26,30)(H4,22,23,28,29)
InChIKeyNGSTZEWOAKYRLB-UHFFFAOYSA-N
MW597.77 g/mol
LogP0.71
Rot. Bonds12

About 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine

1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine (PubChem CID 110185181) has the molecular formula C21H27N9O4S4 and a molecular weight of 597.77 g/mol. Its IUPAC name is 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine.

Molecular Properties

Compound Name1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine
PubChem CID110185181
Molecular FormulaC21H27N9O4S4
Molecular Weight597.77 g/mol
Exact Mass597.11
IUPAC Name1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine
SMILESC/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccccn2)c1
InChIInChI=1S/C21H27N9O4S4/c1-24-20(26-9-10-35-13-16-14-36-21(28-16)29-19(22)23)30-38(33,34)18-7-4-6-17(11-18)37(31,32)27-12-15-5-2-3-8-25-15/h2-8,11,14,27H,9-10,12-13H2,1H3,(H2,24,26,30)(H4,22,23,28,29)
InChIKeyNGSTZEWOAKYRLB-UHFFFAOYSA-N
XLogP0.71
TPSA206.91 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.77
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide
CID 110183404
1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine
CID 110183725
1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 110183606
1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine
CID 54457898
1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54033232
1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea
CID 88725276
3-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 16795667
2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 10579203
1-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 54257613
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 50808247
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329
1-amino-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 116510700

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine?
The IUPAC name of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine (CID 110185181) is 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine.
What is the SMILES notation for 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine?
The canonical SMILES for 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine is C/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccccn2)c1.
What is the InChIKey of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine?
The InChIKey is NGSTZEWOAKYRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O4S4/c1-24-20(26-9-10-35-13-16-14-36-21(28-16)29-19(22)23)30-38(33,34)18-7-4-6-17(11-18)37(31,32)27-12-15-5-2-3-8-25-15/h2-8,11,14,27H,9-10,12-13H2,1H3,(H2,24,26,30)(H4,22,23,28,29).
What are the key properties of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine?
1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine has a molecular weight of 597.77 g/mol, XLogP of 0.71, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine is sourced from PubChem (CID 110185181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).