1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C18H30IN5S2 — CID 111535217

IUPAC1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N/C)NCC(c2ccsc2)N(CC)CC)s1.I
InChIInChI=1S/C18H29N5S2.HI/c1-5-15-10-20-17(25-15)12-22-18(19-4)21-11-16(23(6-2)7-3)14-8-9-24-13-14;/h8-10,13,16H,5-7,11-12H2,1-4H3,(H2,19,21,22);1H
InChIKeyVEUBSICQDXBUSM-UHFFFAOYSA-N
MW507.51 g/mol
LogP4.13
Rot. Bonds9

About 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111535217) has the molecular formula C18H30IN5S2 and a molecular weight of 507.51 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111535217
Molecular FormulaC18H30IN5S2
Molecular Weight507.51 g/mol
Exact Mass507.10
IUPAC Name1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N/C)NCC(c2ccsc2)N(CC)CC)s1.I
InChIInChI=1S/C18H29N5S2.HI/c1-5-15-10-20-17(25-15)12-22-18(19-4)21-11-16(23(6-2)7-3)14-8-9-24-13-14;/h8-10,13,16H,5-7,11-12H2,1-4H3,(H2,19,21,22);1H
InChIKeyVEUBSICQDXBUSM-UHFFFAOYSA-N
XLogP4.13
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
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-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222836
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471098
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535110
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013662
1-[2-[ethyl(methyl)amino]ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535925
1-[2-(diethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525423
1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534887
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111534806
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235490
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535843

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111535217) is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1cnc(CN/C(=N/C)NCC(c2ccsc2)N(CC)CC)s1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VEUBSICQDXBUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5S2.HI/c1-5-15-10-20-17(25-15)12-22-18(19-4)21-11-16(23(6-2)7-3)14-8-9-24-13-14;/h8-10,13,16H,5-7,11-12H2,1-4H3,(H2,19,21,22);1H.
What are the key properties of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 507.51 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111535217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).