1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine

C21H35N5O2S — CID 111142851

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H35N5O2S/c1-3-22-21(24-20-9-14-29(27,28)17-20)23-15-18-5-7-19(8-6-18)16-26-11-4-10-25(2)12-13-26/h5-8,20H,3-4,9-17H2,1-2H3,(H2,22,23,24)
InChIKeyZPZFRZNMZUGCRF-UHFFFAOYSA-N
MW421.61 g/mol
LogP1.07
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111142851) has the molecular formula C21H35N5O2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111142851
Molecular FormulaC21H35N5O2S
Molecular Weight421.61 g/mol
Exact Mass421.25
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H35N5O2S/c1-3-22-21(24-20-9-14-29(27,28)17-20)23-15-18-5-7-19(8-6-18)16-26-11-4-10-25(2)12-13-26/h5-8,20H,3-4,9-17H2,1-2H3,(H2,22,23,24)
InChIKeyZPZFRZNMZUGCRF-UHFFFAOYSA-N
XLogP1.07
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine 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-(azepan-1-ylmethyl)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141957
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111141721
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111142990
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111142821
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111142743
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111140462
ethyl 4-[[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328047
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111140751

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine (CID 111142851) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is ZPZFRZNMZUGCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S/c1-3-22-21(24-20-9-14-29(27,28)17-20)23-15-18-5-7-19(8-6-18)16-26-11-4-10-25(2)12-13-26/h5-8,20H,3-4,9-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 421.61 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111142851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).