2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine

C28H36N12S2 — CID 88684170

IUPAC2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine
SMILESCCCCC/N=C(\N)Nc1nc(-c2cnc(C)[nH]2)cs1.Cc1ncc(-c2csc(N/C(N)=N/Cc3ccccc3)n2)[nH]1
InChIInChI=1S/C15H16N6S.C13H20N6S/c1-10-17-8-12(19-10)13-9-22-15(20-13)21-14(16)18-7-11-5-3-2-4-6-11;1-3-4-5-6-15-12(14)19-13-18-11(8-20-13)10-7-16-9(2)17-10/h2-6,8-9H,7H2,1H3,(H,17,19)(H3,16,18,20,21);7-8H,3-6H2,1-2H3,(H,16,17)(H3,14,15,18,19)
InChIKeyNNESIMSHVICEQI-UHFFFAOYSA-N
MW604.81 g/mol
LogP5.53
Rot. Bonds10

About 2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine

2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine (PubChem CID 88684170) has the molecular formula C28H36N12S2 and a molecular weight of 604.81 g/mol. Its IUPAC name is 2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine.

Molecular Properties

Compound Name2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine
PubChem CID88684170
Molecular FormulaC28H36N12S2
Molecular Weight604.81 g/mol
Exact Mass604.26
IUPAC Name2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine
SMILESCCCCC/N=C(\N)Nc1nc(-c2cnc(C)[nH]2)cs1.Cc1ncc(-c2csc(N/C(N)=N/Cc3ccccc3)n2)[nH]1
InChIInChI=1S/C15H16N6S.C13H20N6S/c1-10-17-8-12(19-10)13-9-22-15(20-13)21-14(16)18-7-11-5-3-2-4-6-11;1-3-4-5-6-15-12(14)19-13-18-11(8-20-13)10-7-16-9(2)17-10/h2-6,8-9H,7H2,1H3,(H,17,19)(H3,16,18,20,21);7-8H,3-6H2,1-2H3,(H,16,17)(H3,14,15,18,19)
InChIKeyNNESIMSHVICEQI-UHFFFAOYSA-N
XLogP5.53
TPSA183.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 55.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine?
The IUPAC name of 2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine (CID 88684170) is 2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine.
What is the SMILES notation for 2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine?
The canonical SMILES for 2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine is CCCCC/N=C(\N)Nc1nc(-c2cnc(C)[nH]2)cs1.Cc1ncc(-c2csc(N/C(N)=N/Cc3ccccc3)n2)[nH]1.
What is the InChIKey of 2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine?
The InChIKey is NNESIMSHVICEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6S.C13H20N6S/c1-10-17-8-12(19-10)13-9-22-15(20-13)21-14(16)18-7-11-5-3-2-4-6-11;1-3-4-5-6-15-12(14)19-13-18-11(8-20-13)10-7-16-9(2)17-10/h2-6,8-9H,7H2,1H3,(H,17,19)(H3,16,18,20,21);7-8H,3-6H2,1-2H3,(H,16,17)(H3,14,15,18,19).
What are the key properties of 2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine?
2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine has a molecular weight of 604.81 g/mol, XLogP of 5.53, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine is sourced from PubChem (CID 88684170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).