1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

C16H29N3O2S2 — CID 111634735

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C16H29N3O2S2/c1-6-17-15(18-11-14-8-7-13(2)22-14)19-12-16(3,4)9-10-23(5,20)21/h7-8H,6,9-12H2,1-5H3,(H2,17,18,19)
InChIKeyWIJXHGBYTSLQSM-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.57
Rot. Bonds8

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111634735) has the molecular formula C16H29N3O2S2 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111634735
Molecular FormulaC16H29N3O2S2
Molecular Weight359.56 g/mol
Exact Mass359.17
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C16H29N3O2S2/c1-6-17-15(18-11-14-8-7-13(2)22-14)19-12-16(3,4)9-10-23(5,20)21/h7-8H,6,9-12H2,1-5H3,(H2,17,18,19)
InChIKeyWIJXHGBYTSLQSM-UHFFFAOYSA-N
XLogP2.57
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 52.57
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-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111635005
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111634911
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111634798
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111634961
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111634870
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111634791
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111578273
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111897471
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111660437
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898139
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111634829

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111634735) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)s1)NCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is WIJXHGBYTSLQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S2/c1-6-17-15(18-11-14-8-7-13(2)22-14)19-12-16(3,4)9-10-23(5,20)21/h7-8H,6,9-12H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 359.56 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111634735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).