1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

C19H27BrN4OS — CID 111612906

IUPAC1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCCCSc1ccccc1Br
InChIInChI=1S/C19H27BrN4OS/c1-4-21-19(23-13-18-24-14(2)15(3)25-18)22-11-7-8-12-26-17-10-6-5-9-16(17)20/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H2,21,22,23)
InChIKeyDBBCXVNNCOTFDH-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.68
Rot. Bonds9

About 1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (PubChem CID 111612906) has the molecular formula C19H27BrN4OS and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
PubChem CID111612906
Molecular FormulaC19H27BrN4OS
Molecular Weight439.42 g/mol
Exact Mass438.11
IUPAC Name1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCCCSc1ccccc1Br
InChIInChI=1S/C19H27BrN4OS/c1-4-21-19(23-13-18-24-14(2)15(3)25-18)22-11-7-8-12-26-17-10-6-5-9-16(17)20/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H2,21,22,23)
InChIKeyDBBCXVNNCOTFDH-UHFFFAOYSA-N
XLogP4.68
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine
CID 109431055
1-[3-(benzenesulfonyl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432043
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 109430474
3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109431538
1-[3-[benzyl(methyl)amino]propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429317
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111010574
1-[2-(dimethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429953
1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432433
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431561
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine
CID 109429925
1-[2-(3-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430423
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431560

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (CID 111612906) is 1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCCCCSc1ccccc1Br.
What is the InChIKey of 1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The InChIKey is DBBCXVNNCOTFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4OS/c1-4-21-19(23-13-18-24-14(2)15(3)25-18)22-11-7-8-12-26-17-10-6-5-9-16(17)20/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine has a molecular weight of 439.42 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111612906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).