1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

C16H29IN4OS — CID 111190941

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)cs1)NC1CCC(O)CC1.I
InChIInChI=1S/C16H28N4OS.HI/c1-3-17-16(20-13-6-8-14(21)9-7-13)18-10-4-5-15-19-12(2)11-22-15;/h11,13-14,21H,3-10H2,1-2H3,(H2,17,18,20);1H
InChIKeyNJPYXNPVPGOGMU-UHFFFAOYSA-N
MW452.41 g/mol
LogP2.86
Rot. Bonds6

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111190941) has the molecular formula C16H29IN4OS and a molecular weight of 452.41 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID111190941
Molecular FormulaC16H29IN4OS
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)cs1)NC1CCC(O)CC1.I
InChIInChI=1S/C16H28N4OS.HI/c1-3-17-16(20-13-6-8-14(21)9-7-13)18-10-4-5-15-19-12(2)11-22-15;/h11,13-14,21H,3-10H2,1-2H3,(H2,17,18,20);1H
InChIKeyNJPYXNPVPGOGMU-UHFFFAOYSA-N
XLogP2.86
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.86
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-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111924204
ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329475
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111919773
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111925470
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111002195
1-cyclopropyl-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687799
1-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925897
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111190156
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189575
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]cyclohexan-1-ol
CID 106594624

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 111190941) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc(C)cs1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is NJPYXNPVPGOGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.HI/c1-3-17-16(20-13-6-8-14(21)9-7-13)18-10-4-5-15-19-12(2)11-22-15;/h11,13-14,21H,3-10H2,1-2H3,(H2,17,18,20);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111190941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).