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

C9H11ClN2OS — CID 62948890

IUPAC2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCO)cc1Cl
InChIInChI=1S/C9H11ClN2OS/c10-8-5-6(14-4-3-13)1-2-7(8)9(11)12/h1-2,5,13H,3-4H2,(H3,11,12)
InChIKeyOXJSOULDWMCDQF-UHFFFAOYSA-N
MW230.72 g/mol
LogP1.71
Rot. Bonds4

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

2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide (PubChem CID 62948890) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is 2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
PubChem CID62948890
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCO)cc1Cl
InChIInChI=1S/C9H11ClN2OS/c10-8-5-6(14-4-3-13)1-2-7(8)9(11)12/h1-2,5,13H,3-4H2,(H3,11,12)
InChIKeyOXJSOULDWMCDQF-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'}

Analyze 2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide (CID 62948890) is 2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(SCCO)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
The InChIKey is OXJSOULDWMCDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2OS/c10-8-5-6(14-4-3-13)1-2-7(8)9(11)12/h1-2,5,13H,3-4H2,(H3,11,12).
What are the key properties of 2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide?
2-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 2-chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 62948890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).