3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide

C9H11ClN2OS — CID 63088593

IUPAC3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCO)c(Cl)c1
InChIInChI=1S/C9H11ClN2OS/c10-7-5-6(9(11)12)1-2-8(7)14-4-3-13/h1-2,5,13H,3-4H2,(H3,11,12)
InChIKeyUKSOBRNSSZZQJH-UHFFFAOYSA-N
MW230.72 g/mol
LogP1.71
Rot. Bonds4

About 3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide

3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide (PubChem CID 63088593) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is 3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
PubChem CID63088593
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCO)c(Cl)c1
InChIInChI=1S/C9H11ClN2OS/c10-7-5-6(9(11)12)1-2-8(7)14-4-3-13/h1-2,5,13H,3-4H2,(H3,11,12)
InChIKeyUKSOBRNSSZZQJH-UHFFFAOYSA-N
XLogP1.71
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide (CID 63088593) is 3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(SCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
The InChIKey is UKSOBRNSSZZQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2OS/c10-7-5-6(9(11)12)1-2-8(7)14-4-3-13/h1-2,5,13H,3-4H2,(H3,11,12).
What are the key properties of 3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide has a molecular weight of 230.72 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 63088593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).