1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine

C19H29N3O2S — CID 119139295

IUPAC1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
SMILESCN(Cc1ccccc1)/C(=N\CC1CCS(=O)(=O)C1)NC1CCCC1
InChIInChI=1S/C19H29N3O2S/c1-22(14-16-7-3-2-4-8-16)19(21-18-9-5-6-10-18)20-13-17-11-12-25(23,24)15-17/h2-4,7-8,17-18H,5-6,9-15H2,1H3,(H,20,21)
InChIKeyWOCNBMQLKGXQEF-UHFFFAOYSA-N
MW363.53 g/mol
LogP2.44
Rot. Bonds5

About 1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine

1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine (PubChem CID 119139295) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
PubChem CID119139295
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
SMILESCN(Cc1ccccc1)/C(=N\CC1CCS(=O)(=O)C1)NC1CCCC1
InChIInChI=1S/C19H29N3O2S/c1-22(14-16-7-3-2-4-8-16)19(21-18-9-5-6-10-18)20-13-17-11-12-25(23,24)15-17/h2-4,7-8,17-18H,5-6,9-15H2,1H3,(H,20,21)
InChIKeyWOCNBMQLKGXQEF-UHFFFAOYSA-N
XLogP2.44
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine 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

1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
CID 119142032
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine
CID 119139947
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine
CID 111305723
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111275319
2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274022
3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110950900
1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 55063969
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
N'-benzyl-N-cyclododecyl-N'-methyloxamide
CID 108517350
N'-benzyl-N-cyclopentyl-N'-methylpropanediamide
CID 108942140
(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51684158
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134387

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine?
The IUPAC name of 1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine (CID 119139295) is 1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine.
What is the SMILES notation for 1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine?
The canonical SMILES for 1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine is CN(Cc1ccccc1)/C(=N\CC1CCS(=O)(=O)C1)NC1CCCC1.
What is the InChIKey of 1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine?
The InChIKey is WOCNBMQLKGXQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-22(14-16-7-3-2-4-8-16)19(21-18-9-5-6-10-18)20-13-17-11-12-25(23,24)15-17/h2-4,7-8,17-18H,5-6,9-15H2,1H3,(H,20,21).
What are the key properties of 1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine?
1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine has a molecular weight of 363.53 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine is sourced from PubChem (CID 119139295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).