1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

C20H30N4S2 — CID 111893703

IUPAC1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H30N4S2/c1-3-21-20(23-14-19-16(2)8-12-26-19)22-13-17-6-9-24(10-7-17)15-18-5-4-11-25-18/h4-5,8,11-12,17H,3,6-7,9-10,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyNETODALABULMDN-UHFFFAOYSA-N
MW390.62 g/mol
LogP4.09
Rot. Bonds7

About 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111893703) has the molecular formula C20H30N4S2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
PubChem CID111893703
Molecular FormulaC20H30N4S2
Molecular Weight390.62 g/mol
Exact Mass390.19
IUPAC Name1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H30N4S2/c1-3-21-20(23-14-19-16(2)8-12-26-19)22-13-17-6-9-24(10-7-17)15-18-5-4-11-25-18/h4-5,8,11-12,17H,3,6-7,9-10,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyNETODALABULMDN-UHFFFAOYSA-N
XLogP4.09
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 54.09
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'}

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Related Compounds

1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111893704
2-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111892674
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111181534
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111250269
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111250268
4-[[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874855
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258407
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111893443
N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
CID 111384281
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111657666
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111671835

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (CID 111893703) is 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\Cc1sccc1C)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is NETODALABULMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4S2/c1-3-21-20(23-14-19-16(2)8-12-26-19)22-13-17-6-9-24(10-7-17)15-18-5-4-11-25-18/h4-5,8,11-12,17H,3,6-7,9-10,13-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 390.62 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111893703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).