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

C14H21F3N8S — CID 21298804

IUPAC1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine
SMILESC/N=C(\NC#N)NCCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C14H21F3N8S/c1-20-12(23-9-18)21-6-4-2-3-5-10-7-26-13(24-10)25-11(19)22-8-14(15,16)17/h7H,2-6,8H2,1H3,(H2,20,21,23)(H3,19,22,24,25)
InChIKeyYKSAKDGMFHMTRE-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.79
Rot. Bonds8

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

1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine (PubChem CID 21298804) has the molecular formula C14H21F3N8S and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine
PubChem CID21298804
Molecular FormulaC14H21F3N8S
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine
SMILESC/N=C(\NC#N)NCCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C14H21F3N8S/c1-20-12(23-9-18)21-6-4-2-3-5-10-7-26-13(24-10)25-11(19)22-8-14(15,16)17/h7H,2-6,8H2,1H3,(H2,20,21,23)(H3,19,22,24,25)
InChIKeyYKSAKDGMFHMTRE-UHFFFAOYSA-N
XLogP1.79
TPSA123.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine (CID 21298804) is 1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine is C/N=C(\NC#N)NCCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine?
The InChIKey is YKSAKDGMFHMTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N8S/c1-20-12(23-9-18)21-6-4-2-3-5-10-7-26-13(24-10)25-11(19)22-8-14(15,16)17/h7H,2-6,8H2,1H3,(H2,20,21,23)(H3,19,22,24,25).
What are the key properties of 1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine?
1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine has a molecular weight of 390.44 g/mol, XLogP of 1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[5-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]guanidine is sourced from PubChem (CID 21298804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).