1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine

C12H21ClN4O2S2 — CID 111363191

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCNS(C)(=O)=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C12H21ClN4O2S2/c1-4-14-12(15-7-8-16-21(3,18)19)17(2)9-10-5-6-11(13)20-10/h5-6,16H,4,7-9H2,1-3H3,(H,14,15)
InChIKeyASRVGZDRROIJOO-UHFFFAOYSA-N
MW352.91 g/mol
LogP1.35
Rot. Bonds7

About 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine

1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine (PubChem CID 111363191) has the molecular formula C12H21ClN4O2S2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
PubChem CID111363191
Molecular FormulaC12H21ClN4O2S2
Molecular Weight352.91 g/mol
Exact Mass352.08
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCNS(C)(=O)=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C12H21ClN4O2S2/c1-4-14-12(15-7-8-16-21(3,18)19)17(2)9-10-5-6-11(13)20-10/h5-6,16H,4,7-9H2,1-3H3,(H,14,15)
InChIKeyASRVGZDRROIJOO-UHFFFAOYSA-N
XLogP1.35
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111363232
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111293421
3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299532
2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363268
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402751
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517245
2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111363288
2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109496336
1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158836
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286905
1-[(5-chlorothiophen-2-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 119132909

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine (CID 111363191) is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine is CCN/C(=N\CCNS(C)(=O)=O)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine?
The InChIKey is ASRVGZDRROIJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O2S2/c1-4-14-12(15-7-8-16-21(3,18)19)17(2)9-10-5-6-11(13)20-10/h5-6,16H,4,7-9H2,1-3H3,(H,14,15).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine?
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine has a molecular weight of 352.91 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine is sourced from PubChem (CID 111363191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).