1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide

C22H35IN4OS — CID 109477345

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCCc1nc2ccccc2s1.I
InChIInChI=1S/C22H34N4OS.HI/c1-2-23-21(25-17-22(14-16-27)12-6-3-7-13-22)24-15-8-11-20-26-18-9-4-5-10-19(18)28-20;/h4-5,9-10,27H,2-3,6-8,11-17H2,1H3,(H2,23,24,25);1H
InChIKeyBRCJILPJHVUMRT-UHFFFAOYSA-N
MW530.52 g/mol
LogP4.73
Rot. Bonds9

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 109477345) has the molecular formula C22H35IN4OS and a molecular weight of 530.52 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID109477345
Molecular FormulaC22H35IN4OS
Molecular Weight530.52 g/mol
Exact Mass530.16
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCCc1nc2ccccc2s1.I
InChIInChI=1S/C22H34N4OS.HI/c1-2-23-21(25-17-22(14-16-27)12-6-3-7-13-22)24-15-8-11-20-26-18-9-4-5-10-19(18)28-20;/h4-5,9-10,27H,2-3,6-8,11-17H2,1H3,(H2,23,24,25);1H
InChIKeyBRCJILPJHVUMRT-UHFFFAOYSA-N
XLogP4.73
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 54.73
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide with MolForge

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Related Compounds

1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111607147
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109477617
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109476891
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477172
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine
CID 109477404
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021519
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643895
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109476892
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878628
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109478047

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 109477345) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(CCO)CCCCC1)NCCCc1nc2ccccc2s1.I.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is BRCJILPJHVUMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS.HI/c1-2-23-21(25-17-22(14-16-27)12-6-3-7-13-22)24-15-8-11-20-26-18-9-4-5-10-19(18)28-20;/h4-5,9-10,27H,2-3,6-8,11-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 530.52 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109477345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).