1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine

C13H22N4O2S2 — CID 111142053

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)cs1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O2S2/c1-10-8-20-12(16-10)4-3-6-15-13(14-2)17-11-5-7-21(18,19)9-11/h8,11H,3-7,9H2,1-2H3,(H2,14,15,17)
InChIKeyFJYLLPQRLLUMFE-UHFFFAOYSA-N
MW330.48 g/mol
LogP0.74
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine (PubChem CID 111142053) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
PubChem CID111142053
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)cs1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O2S2/c1-10-8-20-12(16-10)4-3-6-15-13(14-2)17-11-5-7-21(18,19)9-11/h8,11H,3-7,9H2,1-2H3,(H2,14,15,17)
InChIKeyFJYLLPQRLLUMFE-UHFFFAOYSA-N
XLogP0.74
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019099
1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111142075
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319312
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111141982
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111835124
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
1-cyclopropyl-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119114480
tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466558
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111835033
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111225048

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine (CID 111142053) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine is C/N=C(\NCCCc1nc(C)cs1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The InChIKey is FJYLLPQRLLUMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-10-8-20-12(16-10)4-3-6-15-13(14-2)17-11-5-7-21(18,19)9-11/h8,11H,3-7,9H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine has a molecular weight of 330.48 g/mol, XLogP of 0.74, 5 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)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111142053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).