N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide

C15H23N3O2S — CID 102632395

IUPACN'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide
SMILESCSc1cccc(N(C)C2CCCCC2O)c1/C(N)=N/O
InChIInChI=1S/C15H23N3O2S/c1-18(10-6-3-4-8-12(10)19)11-7-5-9-13(21-2)14(11)15(16)17-20/h5,7,9-10,12,19-20H,3-4,6,8H2,1-2H3,(H2,16,17)
InChIKeyAYDVMIPFBLPFOA-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.24
Rot. Bonds4

About N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide

N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide (PubChem CID 102632395) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide
PubChem CID102632395
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC NameN'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide
SMILESCSc1cccc(N(C)C2CCCCC2O)c1/C(N)=N/O
InChIInChI=1S/C15H23N3O2S/c1-18(10-6-3-4-8-12(10)19)11-7-5-9-13(21-2)14(11)15(16)17-20/h5,7,9-10,12,19-20H,3-4,6,8H2,1-2H3,(H2,16,17)
InChIKeyAYDVMIPFBLPFOA-UHFFFAOYSA-N
XLogP2.24
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide (CID 102632395) is N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide is CSc1cccc(N(C)C2CCCCC2O)c1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide?
The InChIKey is AYDVMIPFBLPFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-18(10-6-3-4-8-12(10)19)11-7-5-9-13(21-2)14(11)15(16)17-20/h5,7,9-10,12,19-20H,3-4,6,8H2,1-2H3,(H2,16,17).
What are the key properties of N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide?
N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide has a molecular weight of 309.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 102632395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).