1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine

C17H24ClN3O2S — CID 111639998

IUPAC1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O2S/c1-19-16(20-10-13-5-8-24(22,23)11-13)21-12-17(6-7-17)14-3-2-4-15(18)9-14/h2-4,9,13H,5-8,10-12H2,1H3,(H2,19,20,21)
InChIKeyNWCBBKOFENWEFW-UHFFFAOYSA-N
MW369.92 g/mol
LogP1.97
Rot. Bonds5

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine (PubChem CID 111639998) has the molecular formula C17H24ClN3O2S and a molecular weight of 369.92 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
PubChem CID111639998
Molecular FormulaC17H24ClN3O2S
Molecular Weight369.92 g/mol
Exact Mass369.13
IUPAC Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O2S/c1-19-16(20-10-13-5-8-24(22,23)11-13)21-12-17(6-7-17)14-3-2-4-15(18)9-14/h2-4,9,13H,5-8,10-12H2,1H3,(H2,19,20,21)
InChIKeyNWCBBKOFENWEFW-UHFFFAOYSA-N
XLogP1.97
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 51.97
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 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-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-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855047
1-(3-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]cyclopropane-1-carboxamide
CID 94006812
1-(3-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 56811496
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-cyclopentyl-2-methylguanidine
CID 111771280
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111640139
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 111640468
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988222
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111572463
2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111640257
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine (CID 111639998) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine is C/N=C(\NCC1CCS(=O)(=O)C1)NCC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The InChIKey is NWCBBKOFENWEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2S/c1-19-16(20-10-13-5-8-24(22,23)11-13)21-12-17(6-7-17)14-3-2-4-15(18)9-14/h2-4,9,13H,5-8,10-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine has a molecular weight of 369.92 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111639998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).