N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide

C14H16N2O2S — CID 107780335

IUPACN'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CSc1ccoc1C
InChIInChI=1S/C14H16N2O2S/c1-9-7-11(14(15)16-17)3-4-12(9)8-19-13-5-6-18-10(13)2/h3-7,17H,8H2,1-2H3,(H2,15,16)
InChIKeyQQRXQOZVAVPGMW-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.28
Rot. Bonds4

About N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide

N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 107780335) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID107780335
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CSc1ccoc1C
InChIInChI=1S/C14H16N2O2S/c1-9-7-11(14(15)16-17)3-4-12(9)8-19-13-5-6-18-10(13)2/h3-7,17H,8H2,1-2H3,(H2,15,16)
InChIKeyQQRXQOZVAVPGMW-UHFFFAOYSA-N
XLogP3.28
TPSA71.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.28
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

N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 114000743
4-[(4-bromophenyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484073
4-(ethylsulfanylmethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484067
N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484122
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484111
N'-hydroxy-3-methyl-4-(propoxymethyl)benzenecarboximidamide
CID 114483267
3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
CID 107779875
N'-hydroxy-3-methyl-4-(4-methylpentan-2-yloxymethyl)benzenecarboximidamide
CID 114483234
4-[(3,5-dimethylphenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483204
N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide
CID 114483312
N'-hydroxy-3-methyl-4-(4-methylpentoxymethyl)benzenecarboximidamide
CID 114483258
4-[(2-fluorophenyl)methoxymethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483296

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide (CID 107780335) is N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CSc1ccoc1C.
What is the InChIKey of N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is QQRXQOZVAVPGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-7-11(14(15)16-17)3-4-12(9)8-19-13-5-6-18-10(13)2/h3-7,17H,8H2,1-2H3,(H2,15,16).
What are the key properties of N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 276.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 107780335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).