1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

C14H27IN4S — CID 111160217

IUPAC1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCc1csc(CC)n1.I
InChIInChI=1S/C14H26N4S.HI/c1-5-7-10-18(4)14(15-3)16-9-8-12-11-19-13(6-2)17-12;/h11H,5-10H2,1-4H3,(H,15,16);1H
InChIKeyZKVFBUNTGYROLG-UHFFFAOYSA-N
MW410.37 g/mol
LogP3.17
Rot. Bonds7

About 1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111160217) has the molecular formula C14H27IN4S and a molecular weight of 410.37 g/mol. Its IUPAC name is 1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111160217
Molecular FormulaC14H27IN4S
Molecular Weight410.37 g/mol
Exact Mass410.10
IUPAC Name1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCc1csc(CC)n1.I
InChIInChI=1S/C14H26N4S.HI/c1-5-7-10-18(4)14(15-3)16-9-8-12-11-19-13(6-2)17-12;/h11H,5-10H2,1-4H3,(H,15,16);1H
InChIKeyZKVFBUNTGYROLG-UHFFFAOYSA-N
XLogP3.17
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111292791
3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483105
1-[(2-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111275727
1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111305193
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111287715
1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111546102
1,2-dimethyl-1-pent-4-enyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109498464
1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109496802
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111246933
1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111511147
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 109421587
2-ethyl-4-pentyl-1,3-thiazole
CID 130290438

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111160217) is 1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCCc1csc(CC)n1.I.
What is the InChIKey of 1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is ZKVFBUNTGYROLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S.HI/c1-5-7-10-18(4)14(15-3)16-9-8-12-11-19-13(6-2)17-12;/h11H,5-10H2,1-4H3,(H,15,16);1H.
What are the key properties of 1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 410.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111160217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).