2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide

C16H25N3OS — CID 102632423

IUPAC2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1N(C)C1CCCCC1O
InChIInChI=1S/C16H25N3OS/c1-3-21-14-10-6-8-12(15(14)16(17)18)19(2)11-7-4-5-9-13(11)20/h6,8,10-11,13,20H,3-5,7,9H2,1-2H3,(H3,17,18)
InChIKeyIUYHICBWKOFAFF-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.82
Rot. Bonds5

About 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide

2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide (PubChem CID 102632423) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide
PubChem CID102632423
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1N(C)C1CCCCC1O
InChIInChI=1S/C16H25N3OS/c1-3-21-14-10-6-8-12(15(14)16(17)18)19(2)11-7-4-5-9-13(11)20/h6,8,10-11,13,20H,3-5,7,9H2,1-2H3,(H3,17,18)
InChIKeyIUYHICBWKOFAFF-UHFFFAOYSA-N
XLogP2.82
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide?
The IUPAC name of 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide (CID 102632423) is 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide.
What is the SMILES notation for 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide?
The canonical SMILES for 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1c(SCC)cccc1N(C)C1CCCCC1O.
What is the InChIKey of 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide?
The InChIKey is IUYHICBWKOFAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-3-21-14-10-6-8-12(15(14)16(17)18)19(2)11-7-4-5-9-13(11)20/h6,8,10-11,13,20H,3-5,7,9H2,1-2H3,(H3,17,18).
What are the key properties of 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide?
2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide has a molecular weight of 307.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide is sourced from PubChem (CID 102632423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).