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

C17H29IN6S — CID 75421191

IUPAC3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCc1nc(C)cs1)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C17H28N6S.HI/c1-5-18-17(22(3)11-15-10-20-23(4)12-15)19-9-7-6-8-16-21-14(2)13-24-16;/h10,12-13H,5-9,11H2,1-4H3,(H,18,19);1H
InChIKeyCIZHJORRSCHYTM-UHFFFAOYSA-N
MW476.43 g/mol
LogP3.22
Rot. Bonds8

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

3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 75421191) has the molecular formula C17H29IN6S and a molecular weight of 476.43 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID75421191
Molecular FormulaC17H29IN6S
Molecular Weight476.43 g/mol
Exact Mass476.12
IUPAC Name3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCc1nc(C)cs1)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C17H28N6S.HI/c1-5-18-17(22(3)11-15-10-20-23(4)12-15)19-9-7-6-8-16-21-14(2)13-24-16;/h10,12-13H,5-9,11H2,1-4H3,(H,18,19);1H
InChIKeyCIZHJORRSCHYTM-UHFFFAOYSA-N
XLogP3.22
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 75421192
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289906
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111288751
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119133157
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111159968
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111297449
3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109384984
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517696
1,1,3,3-tetramethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098812
N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111010209

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (CID 75421191) is 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCc1nc(C)cs1)N(C)Cc1cnn(C)c1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is CIZHJORRSCHYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6S.HI/c1-5-18-17(22(3)11-15-10-20-23(4)12-15)19-9-7-6-8-16-21-14(2)13-24-16;/h10,12-13H,5-9,11H2,1-4H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 476.43 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 75421191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).