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

C14H16ClN3O2S — CID 106789762

IUPAC4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCOc1cc(CNCc2ccc(Cl)s2)ccc1/C(N)=N/O
InChIInChI=1S/C14H16ClN3O2S/c1-20-12-6-9(2-4-11(12)14(16)18-19)7-17-8-10-3-5-13(15)21-10/h2-6,17,19H,7-8H2,1H3,(H2,16,18)
InChIKeyCKDAMBREJNNCJM-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.79
Rot. Bonds6

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

4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide (PubChem CID 106789762) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
PubChem CID106789762
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCOc1cc(CNCc2ccc(Cl)s2)ccc1/C(N)=N/O
InChIInChI=1S/C14H16ClN3O2S/c1-20-12-6-9(2-4-11(12)14(16)18-19)7-17-8-10-3-5-13(15)21-10/h2-6,17,19H,7-8H2,1H3,(H2,16,18)
InChIKeyCKDAMBREJNNCJM-UHFFFAOYSA-N
XLogP2.79
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide
CID 106418421
N'-hydroxy-4-[(2-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 106789546
4-[(2,3-dimethylbutylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789774
2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate
CID 106789955
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789509
N'-hydroxy-2-methoxy-4-[[[(E)-pent-3-enyl]amino]methyl]benzenecarboximidamide
CID 106789997
2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 103617197
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482916
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789636
N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide
CID 106101834
1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45216893
N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide
CID 106789560

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The IUPAC name of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide (CID 106789762) is 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide is COc1cc(CNCc2ccc(Cl)s2)ccc1/C(N)=N/O.
What is the InChIKey of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The InChIKey is CKDAMBREJNNCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-20-12-6-9(2-4-11(12)14(16)18-19)7-17-8-10-3-5-13(15)21-10/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-2-methoxybenzenecarboximidamide?
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide has a molecular weight of 325.82 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 106789762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).