3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide

C11H15ClN2O2S — CID 77112739

IUPAC3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
SMILESCC(CO)CSc1ccc(C(N)=NO)cc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-7(5-15)6-17-10-3-2-8(4-9(10)12)11(13)14-16/h2-4,7,15-16H,5-6H2,1H3,(H2,13,14)
InChIKeyGHTJYRKTWATPSH-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.15
Rot. Bonds5

About 3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide

3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide (PubChem CID 77112739) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
PubChem CID77112739
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
SMILESCC(CO)CSc1ccc(C(N)=NO)cc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-7(5-15)6-17-10-3-2-8(4-9(10)12)11(13)14-16/h2-4,7,15-16H,5-6H2,1H3,(H2,13,14)
InChIKeyGHTJYRKTWATPSH-UHFFFAOYSA-N
XLogP2.15
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.15
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
N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 77112678
3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107750100
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzamide
CID 66105071
3-chloro-N'-hydroxy-4-propan-2-yloxybenzenecarboximidamide
CID 59556565
2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 107279885
3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 76984290
3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
CID 114864970
3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 66103511
3-[(3-chloro-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 79840245
3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 113431722
3-chloro-4-[(2,5-difluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 102668464

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide (CID 77112739) is 3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide is CC(CO)CSc1ccc(C(N)=NO)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The InChIKey is GHTJYRKTWATPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-7(5-15)6-17-10-3-2-8(4-9(10)12)11(13)14-16/h2-4,7,15-16H,5-6H2,1H3,(H2,13,14).
What are the key properties of 3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide has a molecular weight of 274.77 g/mol, XLogP of 2.15, 5 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-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 77112739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).