1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

C19H30IN5S — CID 111637119

IUPAC1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC1(c2cccs2)CCCCC1.I
InChIInChI=1S/C19H29N5S.HI/c1-3-20-18(21-12-16-13-23-24(2)14-16)22-15-19(9-5-4-6-10-19)17-8-7-11-25-17;/h7-8,11,13-14H,3-6,9-10,12,15H2,1-2H3,(H2,20,21,22);1H
InChIKeyPSKKWBYPGXTLKB-UHFFFAOYSA-N
MW487.46 g/mol
LogP4.06
Rot. Bonds6

About 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111637119) has the molecular formula C19H30IN5S and a molecular weight of 487.46 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111637119
Molecular FormulaC19H30IN5S
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC1(c2cccs2)CCCCC1.I
InChIInChI=1S/C19H29N5S.HI/c1-3-20-18(21-12-16-13-23-24(2)14-16)22-15-19(9-5-4-6-10-19)17-8-7-11-25-17;/h7-8,11,13-14H,3-6,9-10,12,15H2,1-2H3,(H2,20,21,22);1H
InChIKeyPSKKWBYPGXTLKB-UHFFFAOYSA-N
XLogP4.06
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637111
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637307
N-ethyl-2-[[ethylamino-[(1-thiophen-2-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111637219
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111580833
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292655
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637393
1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111637430
N-[5-[[[ethylamino-[(1-thiophen-2-ylcyclohexyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111637476
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258452
1-cyclopentyl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110989999
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111636862

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111637119) is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCC1(c2cccs2)CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is PSKKWBYPGXTLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S.HI/c1-3-20-18(21-12-16-13-23-24(2)14-16)22-15-19(9-5-4-6-10-19)17-8-7-11-25-17;/h7-8,11,13-14H,3-6,9-10,12,15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 487.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111637119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).