2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine

C16H29N3OS — CID 111823821

IUPAC2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CC(C)(O)c1cccs1
InChIInChI=1S/C16H29N3OS/c1-12(2)7-5-8-13(3)19-15(17)18-11-16(4,20)14-9-6-10-21-14/h6,9-10,12-13,20H,5,7-8,11H2,1-4H3,(H3,17,18,19)
InChIKeyBNGQUVOMSWVXQI-UHFFFAOYSA-N
MW311.50 g/mol
LogP3.07
Rot. Bonds8

About 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine

2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine (PubChem CID 111823821) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine
PubChem CID111823821
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CC(C)(O)c1cccs1
InChIInChI=1S/C16H29N3OS/c1-12(2)7-5-8-13(3)19-15(17)18-11-16(4,20)14-9-6-10-21-14/h6,9-10,12-13,20H,5,7-8,11H2,1-4H3,(H3,17,18,19)
InChIKeyBNGQUVOMSWVXQI-UHFFFAOYSA-N
XLogP3.07
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823896
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-propylguanidine
CID 111823877
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-phenylguanidine;hydroiodide
CID 111444563
1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823834
1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 111823895
1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823890
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109420090
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823846
N'-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methylpiperidine-1-carboximidamide
CID 111823807
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823844
3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanamide
CID 111755667
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823860

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine (CID 111823821) is 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine is CC(C)CCCC(C)N/C(N)=N/CC(C)(O)c1cccs1.
What is the InChIKey of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine?
The InChIKey is BNGQUVOMSWVXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-12(2)7-5-8-13(3)19-15(17)18-11-16(4,20)14-9-6-10-21-14/h6,9-10,12-13,20H,5,7-8,11H2,1-4H3,(H3,17,18,19).
What are the key properties of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine?
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine has a molecular weight of 311.50 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111823821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).