but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine

C19H29F4N7O6S3 — CID 173403339

IUPACbut-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
SMILESCCCS(=O)(=O)N/C(=N/C)NCCSCc1csc(N/C(N)=N/CC(F)(F)C(F)F)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H25F4N7O2S3.C4H4O4/c1-3-6-31(27,28)26-13(21-2)22-4-5-29-7-10-8-30-14(24-10)25-12(20)23-9-15(18,19)11(16)17;5-3(6)1-2-4(7)8/h8,11H,3-7,9H2,1-2H3,(H2,21,22,26)(H3,20,23,24,25);1-2H,(H,5,6)(H,7,8)
InChIKeyMLIUATQKQKSFBF-UHFFFAOYSA-N
MW623.68 g/mol
LogP1.62
Rot. Bonds14

About but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine

but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 173403339) has the molecular formula C19H29F4N7O6S3 and a molecular weight of 623.68 g/mol. Its IUPAC name is but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Namebut-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
PubChem CID173403339
Molecular FormulaC19H29F4N7O6S3
Molecular Weight623.68 g/mol
Exact Mass623.13
IUPAC Namebut-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
SMILESCCCS(=O)(=O)N/C(=N/C)NCCSCc1csc(N/C(N)=N/CC(F)(F)C(F)F)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H25F4N7O2S3.C4H4O4/c1-3-6-31(27,28)26-13(21-2)22-4-5-29-7-10-8-30-14(24-10)25-12(20)23-9-15(18,19)11(16)17;5-3(6)1-2-4(7)8/h8,11H,3-7,9H2,1-2H3,(H2,21,22,26)(H3,20,23,24,25);1-2H,(H,5,6)(H,7,8)
InChIKeyMLIUATQKQKSFBF-UHFFFAOYSA-N
XLogP1.62
TPSA208.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (CID 173403339) is but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is CCCS(=O)(=O)N/C(=N/C)NCCSCc1csc(N/C(N)=N/CC(F)(F)C(F)F)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is MLIUATQKQKSFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F4N7O2S3.C4H4O4/c1-3-6-31(27,28)26-13(21-2)22-4-5-29-7-10-8-30-14(24-10)25-12(20)23-9-15(18,19)11(16)17;5-3(6)1-2-4(7)8/h8,11H,3-7,9H2,1-2H3,(H2,21,22,26)(H3,20,23,24,25);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 623.68 g/mol, XLogP of 1.62, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 173403339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).