2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide

C21H31IN4S2 — CID 111069071

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC(c1ccc(SC)cc1)N1CCc2sccc2C1.I
InChIInChI=1S/C21H30N4S2.HI/c1-4-24(5-2)21(22)23-14-19(16-6-8-18(26-3)9-7-16)25-12-10-20-17(15-25)11-13-27-20;/h6-9,11,13,19H,4-5,10,12,14-15H2,1-3H3,(H2,22,23);1H
InChIKeySSYYNNBMCHBXII-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.84
Rot. Bonds7

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111069071) has the molecular formula C21H31IN4S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111069071
Molecular FormulaC21H31IN4S2
Molecular Weight530.55 g/mol
Exact Mass530.10
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC(c1ccc(SC)cc1)N1CCc2sccc2C1.I
InChIInChI=1S/C21H30N4S2.HI/c1-4-24(5-2)21(22)23-14-19(16-6-8-18(26-3)9-7-16)25-12-10-20-17(15-25)11-13-27-20;/h6-9,11,13,19H,4-5,10,12,14-15H2,1-3H3,(H2,22,23);1H
InChIKeySSYYNNBMCHBXII-UHFFFAOYSA-N
XLogP4.84
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
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-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine
CID 110030300
N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 51948863
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride
CID 119857430
3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]propanamide;dihydrochloride
CID 119857438
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-thiophen-3-ylacetamide
CID 112827085
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189204
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111060913
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143099
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-propan-2-ylguanidine
CID 111067700
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386929
1,1-diethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111027017

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide (CID 111069071) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CC(c1ccc(SC)cc1)N1CCc2sccc2C1.I.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is SSYYNNBMCHBXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S2.HI/c1-4-24(5-2)21(22)23-14-19(16-6-8-18(26-3)9-7-16)25-12-10-20-17(15-25)11-13-27-20;/h6-9,11,13,19H,4-5,10,12,14-15H2,1-3H3,(H2,22,23);1H.
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 530.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111069071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).