1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine

C17H24N4OS — CID 71879059

IUPAC1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccccc1O)NCc1nc(C)cs1
InChIInChI=1S/C17H24N4OS/c1-3-4-9-18-17(20-11-16-21-13(2)12-23-16)19-10-14-7-5-6-8-15(14)22/h5-8,12,22H,3-4,9-11H2,1-2H3,(H2,18,19,20)
InChIKeyNWFHDVZXFYYWPD-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.19
Rot. Bonds7

About 1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 71879059) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID71879059
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccccc1O)NCc1nc(C)cs1
InChIInChI=1S/C17H24N4OS/c1-3-4-9-18-17(20-11-16-21-13(2)12-23-16)19-10-14-7-5-6-8-15(14)22/h5-8,12,22H,3-4,9-11H2,1-2H3,(H2,18,19,20)
InChIKeyNWFHDVZXFYYWPD-UHFFFAOYSA-N
XLogP3.19
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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

1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111360768
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111218168
1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375116
2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 62735021
N-butyl-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 110484403
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111903279
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111174861
1-ethyl-2-[(3-methylphenyl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111899714
1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151831
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111362944
N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 110739073

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 71879059) is 1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCCCN/C(=N\Cc1ccccc1O)NCc1nc(C)cs1.
What is the InChIKey of 1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is NWFHDVZXFYYWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-3-4-9-18-17(20-11-16-21-13(2)12-23-16)19-10-14-7-5-6-8-15(14)22/h5-8,12,22H,3-4,9-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 332.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 71879059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).