2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride

C12H26Cl2N6O3S — CID 67928438

IUPAC2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride
SMILESCCCCC/N=C(\N)Nn1cnc(-c2nccs2)c1.Cl.Cl.O.O.O
InChIInChI=1S/C12H18N6S.2ClH.3H2O/c1-2-3-4-5-15-12(13)17-18-8-10(16-9-18)11-14-6-7-19-11;;;;;/h6-9H,2-5H2,1H3,(H3,13,15,17);2*1H;3*1H2
InChIKeySJZLVBQDBJEYCQ-UHFFFAOYSA-N
MW405.35 g/mol
LogP0.42
Rot. Bonds6

About 2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride

2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride (PubChem CID 67928438) has the molecular formula C12H26Cl2N6O3S and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride.

Molecular Properties

Compound Name2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride
PubChem CID67928438
Molecular FormulaC12H26Cl2N6O3S
Molecular Weight405.35 g/mol
Exact Mass404.12
IUPAC Name2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride
SMILESCCCCC/N=C(\N)Nn1cnc(-c2nccs2)c1.Cl.Cl.O.O.O
InChIInChI=1S/C12H18N6S.2ClH.3H2O/c1-2-3-4-5-15-12(13)17-18-8-10(16-9-18)11-14-6-7-19-11;;;;;/h6-9H,2-5H2,1H3,(H3,13,15,17);2*1H;3*1H2
InChIKeySJZLVBQDBJEYCQ-UHFFFAOYSA-N
XLogP0.42
TPSA175.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride?
The IUPAC name of 2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride (CID 67928438) is 2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride.
What is the SMILES notation for 2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride?
The canonical SMILES for 2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride is CCCCC/N=C(\N)Nn1cnc(-c2nccs2)c1.Cl.Cl.O.O.O.
What is the InChIKey of 2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride?
The InChIKey is SJZLVBQDBJEYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S.2ClH.3H2O/c1-2-3-4-5-15-12(13)17-18-8-10(16-9-18)11-14-6-7-19-11;;;;;/h6-9H,2-5H2,1H3,(H3,13,15,17);2*1H;3*1H2.
What are the key properties of 2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride?
2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride has a molecular weight of 405.35 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1-[4-(1,3-thiazol-2-yl)imidazol-1-yl]guanidine;trihydrate;dihydrochloride is sourced from PubChem (CID 67928438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).