2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

C12H23IN4S — CID 111817275

IUPAC2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCc1cnc(CCN/C(N)=N/CCC(C)C)s1.I
InChIInChI=1S/C12H22N4S.HI/c1-9(2)4-6-14-12(13)15-7-5-11-16-8-10(3)17-11;/h8-9H,4-7H2,1-3H3,(H3,13,14,15);1H
InChIKeyQDPNSQVUQIIGFY-UHFFFAOYSA-N
MW382.32 g/mol
LogP2.56
Rot. Bonds6

About 2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111817275) has the molecular formula C12H23IN4S and a molecular weight of 382.32 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111817275
Molecular FormulaC12H23IN4S
Molecular Weight382.32 g/mol
Exact Mass382.07
IUPAC Name2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCc1cnc(CCN/C(N)=N/CCC(C)C)s1.I
InChIInChI=1S/C12H22N4S.HI/c1-9(2)4-6-14-12(13)15-7-5-11-16-8-10(3)17-11;/h8-9H,4-7H2,1-3H3,(H3,13,14,15);1H
InChIKeyQDPNSQVUQIIGFY-UHFFFAOYSA-N
XLogP2.56
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
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'}

Analyze 2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]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

2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111790680
2-(5-methyl-1,3-thiazol-2-yl)ethylurea
CID 130652199
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817260
1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111098704
2-(3-methylbutyl)-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111820895
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817265
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111078272
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 111072263
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
1,2-dimethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111465161
N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]ethanimidamide
CID 130708139

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111817275) is 2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is Cc1cnc(CCN/C(N)=N/CCC(C)C)s1.I.
What is the InChIKey of 2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is QDPNSQVUQIIGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S.HI/c1-9(2)4-6-14-12(13)15-7-5-11-16-8-10(3)17-11;/h8-9H,4-7H2,1-3H3,(H3,13,14,15);1H.
What are the key properties of 2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 382.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111817275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).