2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine

C14H24F3N7O2S2 — CID 21298862

IUPAC2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
SMILESC/N=C(/NCCCCc1nc(N/C(N)=N/CC(F)(F)F)sc1C)NS(C)(=O)=O
InChIInChI=1S/C14H24F3N7O2S2/c1-9-10(6-4-5-7-20-12(19-2)24-28(3,25)26)22-13(27-9)23-11(18)21-8-14(15,16)17/h4-8H2,1-3H3,(H2,19,20,24)(H3,18,21,22,23)
InChIKeySYNVNUNAIGNIRK-UHFFFAOYSA-N
MW443.52 g/mol
LogP1.19
Rot. Bonds8

About 2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine

2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine (PubChem CID 21298862) has the molecular formula C14H24F3N7O2S2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
PubChem CID21298862
Molecular FormulaC14H24F3N7O2S2
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
SMILESC/N=C(/NCCCCc1nc(N/C(N)=N/CC(F)(F)F)sc1C)NS(C)(=O)=O
InChIInChI=1S/C14H24F3N7O2S2/c1-9-10(6-4-5-7-20-12(19-2)24-28(3,25)26)22-13(27-9)23-11(18)21-8-14(15,16)17/h4-8H2,1-3H3,(H2,19,20,24)(H3,18,21,22,23)
InChIKeySYNVNUNAIGNIRK-UHFFFAOYSA-N
XLogP1.19
TPSA133.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 51.19
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

2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 21298797
1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine
CID 21298756
(Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine
CID 88701159
1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
CID 21298867
but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
CID 173403368
1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 21298796
1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine
CID 21298699
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474885
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
1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70474860
1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine
CID 18953912
but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate
CID 173403205

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The IUPAC name of 2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine (CID 21298862) is 2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine.
What is the SMILES notation for 2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The canonical SMILES for 2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine is C/N=C(/NCCCCc1nc(N/C(N)=N/CC(F)(F)F)sc1C)NS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The InChIKey is SYNVNUNAIGNIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N7O2S2/c1-9-10(6-4-5-7-20-12(19-2)24-28(3,25)26)22-13(27-9)23-11(18)21-8-14(15,16)17/h4-8H2,1-3H3,(H2,19,20,24)(H3,18,21,22,23).
What are the key properties of 2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine has a molecular weight of 443.52 g/mol, XLogP of 1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine is sourced from PubChem (CID 21298862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).