1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine

C12H17N5O2S2 — CID 111142197

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1cn2ccsc2n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N5O2S2/c1-13-11(15-9-2-5-21(18,19)8-9)14-6-10-7-17-3-4-20-12(17)16-10/h3-4,7,9H,2,5-6,8H2,1H3,(H2,13,14,15)
InChIKeyLBDPJWAAGLAVMR-UHFFFAOYSA-N
MW327.44 g/mol
LogP0.25
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine

1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine (PubChem CID 111142197) has the molecular formula C12H17N5O2S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
PubChem CID111142197
Molecular FormulaC12H17N5O2S2
Molecular Weight327.44 g/mol
Exact Mass327.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1cn2ccsc2n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N5O2S2/c1-13-11(15-9-2-5-21(18,19)8-9)14-6-10-7-17-3-4-20-12(17)16-10/h3-4,7,9H,2,5-6,8H2,1H3,(H2,13,14,15)
InChIKeyLBDPJWAAGLAVMR-UHFFFAOYSA-N
XLogP0.25
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962171
(3R)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,1-dioxothiolane-3-carboxamide
CID 125168450
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)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111141896
1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140477
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111142843
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
CID 111557880
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188
1-hexyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111161517
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111140475
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111142053
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111141536

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine (CID 111142197) is 1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine is C/N=C(\NCc1cn2ccsc2n1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
The InChIKey is LBDPJWAAGLAVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S2/c1-13-11(15-9-2-5-21(18,19)8-9)14-6-10-7-17-3-4-20-12(17)16-10/h3-4,7,9H,2,5-6,8H2,1H3,(H2,13,14,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine has a molecular weight of 327.44 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111142197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).