2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide

C14H16ClN3OS — CID 107929819

IUPAC2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1ccc(N(C)Cc2ccc(Cl)s2)c(/C(N)=N/O)c1
InChIInChI=1S/C14H16ClN3OS/c1-9-3-5-12(11(7-9)14(16)17-19)18(2)8-10-4-6-13(15)20-10/h3-7,19H,8H2,1-2H3,(H2,16,17)
InChIKeyHORHMFHDLUXFPV-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.44
Rot. Bonds4

About 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide (PubChem CID 107929819) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
PubChem CID107929819
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1ccc(N(C)Cc2ccc(Cl)s2)c(/C(N)=N/O)c1
InChIInChI=1S/C14H16ClN3OS/c1-9-3-5-12(11(7-9)14(16)17-19)18(2)8-10-4-6-13(15)20-10/h3-7,19H,8H2,1-2H3,(H2,16,17)
InChIKeyHORHMFHDLUXFPV-UHFFFAOYSA-N
XLogP3.44
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.44
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 61442073
2-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929799
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 107278624
2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline
CID 114054620
5-chloro-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
CID 62494096
5-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzamide
CID 61438183
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81286314
2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929934
N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 114017229
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904227
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934643
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930031

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide (CID 107929819) is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide is Cc1ccc(N(C)Cc2ccc(Cl)s2)c(/C(N)=N/O)c1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide?
The InChIKey is HORHMFHDLUXFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-9-3-5-12(11(7-9)14(16)17-19)18(2)8-10-4-6-13(15)20-10/h3-7,19H,8H2,1-2H3,(H2,16,17).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide?
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide has a molecular weight of 309.82 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide is sourced from PubChem (CID 107929819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).