4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide

C14H16ClN3OS — CID 114482916

IUPAC4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNCc1ccc(Cl)s1
InChIInChI=1S/C14H16ClN3OS/c1-9-6-10(14(16)18-19)2-3-11(9)7-17-8-12-4-5-13(15)20-12/h2-6,17,19H,7-8H2,1H3,(H2,16,18)
InChIKeyVJWFZNDEADFEIX-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.09
Rot. Bonds5

About 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide

4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide (PubChem CID 114482916) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
PubChem CID114482916
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNCc1ccc(Cl)s1
InChIInChI=1S/C14H16ClN3OS/c1-9-6-10(14(16)18-19)2-3-11(9)7-17-8-12-4-5-13(15)20-12/h2-6,17,19H,7-8H2,1H3,(H2,16,18)
InChIKeyVJWFZNDEADFEIX-UHFFFAOYSA-N
XLogP3.09
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.09
H-Bond Donors ≤ 53
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

4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106034153
1-(5-chlorothiophen-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 55598709
N'-hydroxy-3-methyl-4-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]benzenecarboximidamide
CID 114482834
3-methyl-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzamide
CID 114480189
N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]-3-methylbenzenecarboximidamide
CID 107853266
N'-hydroxy-4-[(5-hydroxypentylamino)methyl]-3-methylbenzenecarboximidamide
CID 107317916
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789762
4-[(3,4-dichloroanilino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482665
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482972
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642
N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide
CID 114482818
4-(anilinomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482639

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide (CID 114482916) is 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CNCc1ccc(Cl)s1.
What is the InChIKey of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The InChIKey is VJWFZNDEADFEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-9-6-10(14(16)18-19)2-3-11(9)7-17-8-12-4-5-13(15)20-12/h2-6,17,19H,7-8H2,1H3,(H2,16,18).
What are the key properties of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide has a molecular weight of 309.82 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114482916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).