3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide

C12H18ClN3O2S — CID 102667469

IUPAC3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide
SMILESCC(CNCc1ccc(/C(N)=N/O)cc1Cl)S(C)=O
InChIInChI=1S/C12H18ClN3O2S/c1-8(19(2)18)6-15-7-10-4-3-9(5-11(10)13)12(14)16-17/h3-5,8,15,17H,6-7H2,1-2H3,(H2,14,16)
InChIKeyRQKIEXPPQUMESS-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.29
Rot. Bonds6

About 3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide (PubChem CID 102667469) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide
PubChem CID102667469
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide
SMILESCC(CNCc1ccc(/C(N)=N/O)cc1Cl)S(C)=O
InChIInChI=1S/C12H18ClN3O2S/c1-8(19(2)18)6-15-7-10-4-3-9(5-11(10)13)12(14)16-17/h3-5,8,15,17H,6-7H2,1-2H3,(H2,14,16)
InChIKeyRQKIEXPPQUMESS-UHFFFAOYSA-N
XLogP1.29
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.29
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

3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 102667377
3-chloro-4-[(2-ethoxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667458
3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
CID 106136322
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[(4-propan-2-yloxybutylamino)methyl]benzenecarboximidamide
CID 106011956
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
CID 102667101
3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile
CID 102665099
5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide
CID 106237572
3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102667216
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide (CID 102667469) is 3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide is CC(CNCc1ccc(/C(N)=N/O)cc1Cl)S(C)=O.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide?
The InChIKey is RQKIEXPPQUMESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-8(19(2)18)6-15-7-10-4-3-9(5-11(10)13)12(14)16-17/h3-5,8,15,17H,6-7H2,1-2H3,(H2,14,16).
What are the key properties of 3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide has a molecular weight of 303.81 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).