N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide

C12H18N2OS — CID 43125833

IUPACN'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
SMILESCC(C)CSCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C12H18N2OS/c1-9(2)7-16-8-10-4-3-5-11(6-10)12(13)14-15/h3-6,9,15H,7-8H2,1-2H3,(H2,13,14)
InChIKeyKQCMPVFSRJOUGP-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.67
Rot. Bonds5

About N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide

N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide (PubChem CID 43125833) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
PubChem CID43125833
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
SMILESCC(C)CSCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C12H18N2OS/c1-9(2)7-16-8-10-4-3-5-11(6-10)12(13)14-15/h3-6,9,15H,7-8H2,1-2H3,(H2,13,14)
InChIKeyKQCMPVFSRJOUGP-UHFFFAOYSA-N
XLogP2.67
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125837
N'-hydroxy-3-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide
CID 43446126
1-(ethylsulfanylmethyl)-3-(2-methylpropylsulfanylmethyl)benzene
CID 139383873
1-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)benzene
CID 126713363
3-[(2,5-difluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 43519045
3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide
CID 76883227
N'-hydroxy-3-[(2,3,3-trimethylbutylamino)methyl]benzenecarboximidamide
CID 83144415
N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide
CID 107645067
N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77032298
N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 76975737
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572156

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide (CID 43125833) is N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide is CC(C)CSCc1cccc(/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is KQCMPVFSRJOUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(2)7-16-8-10-4-3-5-11(6-10)12(13)14-15/h3-6,9,15H,7-8H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 238.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 43125833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).