4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide

C13H12ClF2N3OS — CID 81286314

IUPAC4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(Cl)s1)c1c(F)cc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H12ClF2N3OS/c1-19(6-8-2-3-11(14)21-8)12-9(15)4-7(5-10(12)16)13(17)18-20/h2-5,20H,6H2,1H3,(H2,17,18)
InChIKeyRQKXVMATCVLDSU-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.41
Rot. Bonds4

About 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide

4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 81286314) has the molecular formula C13H12ClF2N3OS and a molecular weight of 331.78 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide
PubChem CID81286314
Molecular FormulaC13H12ClF2N3OS
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(Cl)s1)c1c(F)cc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H12ClF2N3OS/c1-19(6-8-2-3-11(14)21-8)12-9(15)4-7(5-10(12)16)13(17)18-20/h2-5,20H,6H2,1H3,(H2,17,18)
InChIKeyRQKXVMATCVLDSU-UHFFFAOYSA-N
XLogP3.41
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.41
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-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929819
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 107278624
3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
CID 81286419
3-[(5-chlorothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide
CID 103567558
4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106034153
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904227
[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorophenyl]methanol
CID 61442535
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934643
4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
CID 80799680
6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide
CID 61442067
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-N-methylpyrimidin-4-amine
CID 79080525

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide (CID 81286314) is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide is CN(Cc1ccc(Cl)s1)c1c(F)cc(/C(N)=N/O)cc1F.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is RQKXVMATCVLDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3OS/c1-19(6-8-2-3-11(14)21-8)12-9(15)4-7(5-10(12)16)13(17)18-20/h2-5,20H,6H2,1H3,(H2,17,18).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 331.78 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 81286314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).