N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide

C14H17N3OS — CID 77028431

IUPACN'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1ccc(CNCc2ccccc2C(N)=NO)s1
InChIInChI=1S/C14H17N3OS/c1-10-6-7-12(19-10)9-16-8-11-4-2-3-5-13(11)14(15)17-18/h2-7,16,18H,8-9H2,1H3,(H2,15,17)
InChIKeyTZKYTLTVNFFZKN-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.44
Rot. Bonds5

About N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide

N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide (PubChem CID 77028431) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide
PubChem CID77028431
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1ccc(CNCc2ccccc2C(N)=NO)s1
InChIInChI=1S/C14H17N3OS/c1-10-6-7-12(19-10)9-16-8-11-4-2-3-5-13(11)14(15)17-18/h2-7,16,18H,8-9H2,1H3,(H2,15,17)
InChIKeyTZKYTLTVNFFZKN-UHFFFAOYSA-N
XLogP2.44
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.44
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

N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77029595
1-(2-methylphenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 60664383
N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106372819
N'-hydroxy-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106400077
3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol
CID 62054003
N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030623
N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
CID 114155961
N'-hydroxy-2-[(pyridazin-3-ylmethylamino)methyl]benzenecarboximidamide
CID 106896370
N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide
CID 113492257
N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide
CID 77027555
2-[[(3-chlorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77030304

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide (CID 77028431) is N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide is Cc1ccc(CNCc2ccccc2C(N)=NO)s1.
What is the InChIKey of N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is TZKYTLTVNFFZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10-6-7-12(19-10)9-16-8-11-4-2-3-5-13(11)14(15)17-18/h2-7,16,18H,8-9H2,1H3,(H2,15,17).
What are the key properties of N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide?
N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 275.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77028431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).