2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

C18H35N3O2S — CID 111141911

IUPAC2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCCCC1CCC(C/N=C(\NCC)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H35N3O2S/c1-3-5-6-15-7-9-16(10-8-15)13-20-18(19-4-2)21-17-11-12-24(22,23)14-17/h15-17H,3-14H2,1-2H3,(H2,19,20,21)
InChIKeyZBTXSPICGQOJLG-UHFFFAOYSA-N
MW357.56 g/mol
LogP2.73
Rot. Bonds7

About 2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111141911) has the molecular formula C18H35N3O2S and a molecular weight of 357.56 g/mol. Its IUPAC name is 2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111141911
Molecular FormulaC18H35N3O2S
Molecular Weight357.56 g/mol
Exact Mass357.24
IUPAC Name2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCCCC1CCC(C/N=C(\NCC)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H35N3O2S/c1-3-5-6-15-7-9-16(10-8-15)13-20-18(19-4-2)21-17-11-12-24(22,23)14-17/h15-17H,3-14H2,1-2H3,(H2,19,20,21)
InChIKeyZBTXSPICGQOJLG-UHFFFAOYSA-N
XLogP2.73
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111140445
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111761102
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111141947
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide
CID 111141509
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111142358
2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111789831

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111141911) is 2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCCCC1CCC(C/N=C(\NCC)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is ZBTXSPICGQOJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2S/c1-3-5-6-15-7-9-16(10-8-15)13-20-18(19-4-2)21-17-11-12-24(22,23)14-17/h15-17H,3-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 357.56 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111141911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).