1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine

C18H26N4O2S — CID 111142884

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1c[nH]c2cc(C)ccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N4O2S/c1-3-19-18(22-15-7-9-25(23,24)12-15)20-8-6-14-11-21-17-10-13(2)4-5-16(14)17/h4-5,10-11,15,21H,3,6-9,12H2,1-2H3,(H2,19,20,22)
InChIKeyCCPUIEUKVNTPJB-UHFFFAOYSA-N
MW362.50 g/mol
LogP1.76
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111142884) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
PubChem CID111142884
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1c[nH]c2cc(C)ccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N4O2S/c1-3-19-18(22-15-7-9-25(23,24)12-15)20-8-6-14-11-21-17-10-13(2)4-5-16(14)17/h4-5,10-11,15,21H,3,6-9,12H2,1-2H3,(H2,19,20,22)
InChIKeyCCPUIEUKVNTPJB-UHFFFAOYSA-N
XLogP1.76
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.76
H-Bond Donors ≤ 53
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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111787958
2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780922
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111142134
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
1-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine
CID 111126570
1-tert-butyl-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110965711
2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780940
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401195
2-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827735
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 110996020
1-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921844
N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide
CID 111974360

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (CID 111142884) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\CCc1c[nH]c2cc(C)ccc12)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is CCPUIEUKVNTPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-3-19-18(22-15-7-9-25(23,24)12-15)20-8-6-14-11-21-17-10-13(2)4-5-16(14)17/h4-5,10-11,15,21H,3,6-9,12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 362.50 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111142884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).