1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C13H19ClIN5OS — CID 119141942

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)s1)NCC(O)c1cnn(C)c1.I
InChIInChI=1S/C13H18ClN5OS.HI/c1-15-13(16-6-10-3-4-12(14)21-10)17-7-11(20)9-5-18-19(2)8-9;/h3-5,8,11,20H,6-7H2,1-2H3,(H2,15,16,17);1H
InChIKeyVYUSJFBLCNRGBV-UHFFFAOYSA-N
MW455.75 g/mol
LogP2.15
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119141942) has the molecular formula C13H19ClIN5OS and a molecular weight of 455.75 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID119141942
Molecular FormulaC13H19ClIN5OS
Molecular Weight455.75 g/mol
Exact Mass455.00
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)s1)NCC(O)c1cnn(C)c1.I
InChIInChI=1S/C13H18ClN5OS.HI/c1-15-13(16-6-10-3-4-12(14)21-10)17-7-11(20)9-5-18-19(2)8-9;/h3-5,8,11,20H,6-7H2,1-2H3,(H2,15,16,17);1H
InChIKeyVYUSJFBLCNRGBV-UHFFFAOYSA-N
XLogP2.15
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.75
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 119141956
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141563
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141938
1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119142006
1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 119141995
1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141958
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551540
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143749
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119131183
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119154922
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793411

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 119141942) is 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Cl)s1)NCC(O)c1cnn(C)c1.I.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is VYUSJFBLCNRGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5OS.HI/c1-15-13(16-6-10-3-4-12(14)21-10)17-7-11(20)9-5-18-19(2)8-9;/h3-5,8,11,20H,6-7H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 455.75 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119141942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).