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

C14H16ClN3OS — CID 76904227

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(Cl)s1)Cc1ccccc1C(N)=NO
InChIInChI=1S/C14H16ClN3OS/c1-18(9-11-6-7-13(15)20-11)8-10-4-2-3-5-12(10)14(16)17-19/h2-7,19H,8-9H2,1H3,(H2,16,17)
InChIKeyUKIWMTBWBPRPCN-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.13
Rot. Bonds5

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

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 76904227) 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]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID76904227
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(Cl)s1)Cc1ccccc1C(N)=NO
InChIInChI=1S/C14H16ClN3OS/c1-18(9-11-6-7-13(15)20-11)8-10-4-2-3-5-12(10)14(16)17-19/h2-7,19H,8-9H2,1H3,(H2,16,17)
InChIKeyUKIWMTBWBPRPCN-UHFFFAOYSA-N
XLogP3.13
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.13
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
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]naphthalen-2-amine
CID 61439853
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 107278624
N'-hydroxy-2-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76951557
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 104824459
2-[2-(aminomethyl)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylethanamine
CID 81322722
2-[(4-fluoro-N-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 76929854
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]pyridine-2-carboximidamide
CID 62894387
N'-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzenecarboximidamide
CID 76883735
N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide
CID 77028431
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81286314

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide (CID 76904227) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide is CN(Cc1ccc(Cl)s1)Cc1ccccc1C(N)=NO.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is UKIWMTBWBPRPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-18(9-11-6-7-13(15)20-11)8-10-4-2-3-5-12(10)14(16)17-19/h2-7,19H,8-9H2,1H3,(H2,16,17).
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 309.82 g/mol, XLogP of 3.13, 5 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]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76904227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).