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

C19H25N9O4S5 — CID 110183725

IUPAC1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine
SMILESC/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(S(=O)(=O)N(C)c2nccs2)c1
InChIInChI=1S/C19H25N9O4S5/c1-22-17(23-6-8-33-11-13-12-35-18(25-13)26-16(20)21)27-36(29,30)14-4-3-5-15(10-14)37(31,32)28(2)19-24-7-9-34-19/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,22,23,27)(H4,20,21,25,26)
InChIKeyLPHNRGHGXWQQOU-UHFFFAOYSA-N
MW603.80 g/mol
LogP1.12
Rot. Bonds11

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

1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine (PubChem CID 110183725) has the molecular formula C19H25N9O4S5 and a molecular weight of 603.80 g/mol. Its IUPAC name is 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine
PubChem CID110183725
Molecular FormulaC19H25N9O4S5
Molecular Weight603.80 g/mol
Exact Mass603.06
IUPAC Name1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine
SMILESC/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(S(=O)(=O)N(C)c2nccs2)c1
InChIInChI=1S/C19H25N9O4S5/c1-22-17(23-6-8-33-11-13-12-35-18(25-13)26-16(20)21)27-36(29,30)14-4-3-5-15(10-14)37(31,32)28(2)19-24-7-9-34-19/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,22,23,27)(H4,20,21,25,26)
InChIKeyLPHNRGHGXWQQOU-UHFFFAOYSA-N
XLogP1.12
TPSA198.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 110183606
1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine
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3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide
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CID 54033232
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2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329
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CID 12790764
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CID 88725276
1-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 54257613
2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
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2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylazanium
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine?
The IUPAC name of 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) is 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine.
What is the SMILES notation for 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine?
The canonical SMILES for 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine is C/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(S(=O)(=O)N(C)c2nccs2)c1.
What is the InChIKey of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine?
The InChIKey is LPHNRGHGXWQQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N9O4S5/c1-22-17(23-6-8-33-11-13-12-35-18(25-13)26-16(20)21)27-36(29,30)14-4-3-5-15(10-14)37(31,32)28(2)19-24-7-9-34-19/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,22,23,27)(H4,20,21,25,26).
What are the key properties of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine?
1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine has a molecular weight of 603.80 g/mol, XLogP of 1.12, 11 rotatable bonds, 4 hydrogen bond donors, and 11 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-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine is sourced from PubChem (CID 110183725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).