2-(4-chlorophenyl)-2-nitrosoethanethioamide

C8H7ClN2OS — CID 123527426

IUPAC2-(4-chlorophenyl)-2-nitrosoethanethioamide
SMILESNC(=S)C(N=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClN2OS/c9-6-3-1-5(2-4-6)7(11-12)8(10)13/h1-4,7H,(H2,10,13)
InChIKeyPKIDLSRGKOPVJD-UHFFFAOYSA-N
MW214.68 g/mol
LogP2.43
Rot. Bonds3

About 2-(4-chlorophenyl)-2-nitrosoethanethioamide

2-(4-chlorophenyl)-2-nitrosoethanethioamide (PubChem CID 123527426) has the molecular formula C8H7ClN2OS and a molecular weight of 214.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-nitrosoethanethioamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-nitrosoethanethioamide
PubChem CID123527426
Molecular FormulaC8H7ClN2OS
Molecular Weight214.68 g/mol
Exact Mass214.00
IUPAC Name2-(4-chlorophenyl)-2-nitrosoethanethioamide
SMILESNC(=S)C(N=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClN2OS/c9-6-3-1-5(2-4-6)7(11-12)8(10)13/h1-4,7H,(H2,10,13)
InChIKeyPKIDLSRGKOPVJD-UHFFFAOYSA-N
XLogP2.43
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.68
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-nitrosoethanethioamide?
The IUPAC name of 2-(4-chlorophenyl)-2-nitrosoethanethioamide (CID 123527426) is 2-(4-chlorophenyl)-2-nitrosoethanethioamide.
What is the SMILES notation for 2-(4-chlorophenyl)-2-nitrosoethanethioamide?
The canonical SMILES for 2-(4-chlorophenyl)-2-nitrosoethanethioamide is NC(=S)C(N=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-nitrosoethanethioamide?
The InChIKey is PKIDLSRGKOPVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2OS/c9-6-3-1-5(2-4-6)7(11-12)8(10)13/h1-4,7H,(H2,10,13).
What are the key properties of 2-(4-chlorophenyl)-2-nitrosoethanethioamide?
2-(4-chlorophenyl)-2-nitrosoethanethioamide has a molecular weight of 214.68 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-nitrosoethanethioamide is sourced from PubChem (CID 123527426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).