1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine

C14H21N3O2S2 — CID 119150873

IUPAC1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESO=S1(=O)CCC(CN/C(=N\Cc2ccsc2)NC2CC2)C1
InChIInChI=1S/C14H21N3O2S2/c18-21(19)6-4-12(10-21)8-16-14(17-13-1-2-13)15-7-11-3-5-20-9-11/h3,5,9,12-13H,1-2,4,6-8,10H2,(H2,15,16,17)
InChIKeyCYDUNAFPQPLEMR-UHFFFAOYSA-N
MW327.48 g/mol
LogP1.38
Rot. Bonds5

About 1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine

1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 119150873) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID119150873
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESO=S1(=O)CCC(CN/C(=N\Cc2ccsc2)NC2CC2)C1
InChIInChI=1S/C14H21N3O2S2/c18-21(19)6-4-12(10-21)8-16-14(17-13-1-2-13)15-7-11-3-5-20-9-11/h3,5,9,12-13H,1-2,4,6-8,10H2,(H2,15,16,17)
InChIKeyCYDUNAFPQPLEMR-UHFFFAOYSA-N
XLogP1.38
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)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-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148888
2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148761
1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 119148764
1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 119139258
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703625
1-cyclopropyl-2-(thiophen-3-ylmethyl)guanidine
CID 62407822
1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
CID 119115695
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894060
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111045914
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111316731
1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide
CID 119140280
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899428

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine (CID 119150873) is 1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine is O=S1(=O)CCC(CN/C(=N\Cc2ccsc2)NC2CC2)C1.
What is the InChIKey of 1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is CYDUNAFPQPLEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c18-21(19)6-4-12(10-21)8-16-14(17-13-1-2-13)15-7-11-3-5-20-9-11/h3,5,9,12-13H,1-2,4,6-8,10H2,(H2,15,16,17).
What are the key properties of 1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 327.48 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 119150873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).