1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C11H16BrN3O2S2 — CID 111140477

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1cc(Br)cs1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H16BrN3O2S2/c1-13-11(14-5-10-4-8(12)6-18-10)15-9-2-3-19(16,17)7-9/h4,6,9H,2-3,5,7H2,1H3,(H2,13,14,15)
InChIKeyVDKHSPZGILEGQI-UHFFFAOYSA-N
MW366.31 g/mol
LogP1.36
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111140477) has the molecular formula C11H16BrN3O2S2 and a molecular weight of 366.31 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111140477
Molecular FormulaC11H16BrN3O2S2
Molecular Weight366.31 g/mol
Exact Mass364.99
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1cc(Br)cs1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H16BrN3O2S2/c1-13-11(14-5-10-4-8(12)6-18-10)15-9-2-3-19(16,17)7-9/h4,6,9H,2-3,5,7H2,1H3,(H2,13,14,15)
InChIKeyVDKHSPZGILEGQI-UHFFFAOYSA-N
XLogP1.36
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 51.36
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'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111141349
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140285
1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111968391
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-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111142843
N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47250589
1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111142197
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111141896
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111140477) is 1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCc1cc(Br)cs1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is VDKHSPZGILEGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2S2/c1-13-11(14-5-10-4-8(12)6-18-10)15-9-2-3-19(16,17)7-9/h4,6,9H,2-3,5,7H2,1H3,(H2,13,14,15).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 366.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111140477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).