1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine

C7H10BrN3OS — CID 76944247

IUPAC1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine
SMILESCN(Cc1cc(Br)cs1)C(N)=NO
InChIInChI=1S/C7H10BrN3OS/c1-11(7(9)10-12)3-6-2-5(8)4-13-6/h2,4,12H,3H2,1H3,(H2,9,10)
InChIKeyYWFYXJDHROJVLG-UHFFFAOYSA-N
MW264.15 g/mol
LogP1.65
Rot. Bonds2

About 1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine

1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine (PubChem CID 76944247) has the molecular formula C7H10BrN3OS and a molecular weight of 264.15 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine
PubChem CID76944247
Molecular FormulaC7H10BrN3OS
Molecular Weight264.15 g/mol
Exact Mass262.97
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine
SMILESCN(Cc1cc(Br)cs1)C(N)=NO
InChIInChI=1S/C7H10BrN3OS/c1-11(7(9)10-12)3-6-2-5(8)4-13-6/h2,4,12H,3H2,1H3,(H2,9,10)
InChIKeyYWFYXJDHROJVLG-UHFFFAOYSA-N
XLogP1.65
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 51.65
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 76910166
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide
CID 54872226
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 62670361
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanamide
CID 60947450
3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76919064
N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide
CID 107987924
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482544
4-amino-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbutanamide
CID 81087845
3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methoxy-N-methylpropanamide
CID 106112087

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine (CID 76944247) is 1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine is CN(Cc1cc(Br)cs1)C(N)=NO.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine?
The InChIKey is YWFYXJDHROJVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3OS/c1-11(7(9)10-12)3-6-2-5(8)4-13-6/h2,4,12H,3H2,1H3,(H2,9,10).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine?
1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine has a molecular weight of 264.15 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine is sourced from PubChem (CID 76944247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).