N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide

C15H21IN2OS — CID 21320165

IUPACN-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide
SMILESCCCCCC1OCCN1C(=S)Nc1cccc(I)c1
InChIInChI=1S/C15H21IN2OS/c1-2-3-4-8-14-18(9-10-19-14)15(20)17-13-7-5-6-12(16)11-13/h5-7,11,14H,2-4,8-10H2,1H3,(H,17,20)
InChIKeyYMFXGDRSWOESHA-UHFFFAOYSA-N
MW404.32 g/mol
LogP4.23
Rot. Bonds5

About N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide

N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide (PubChem CID 21320165) has the molecular formula C15H21IN2OS and a molecular weight of 404.32 g/mol. Its IUPAC name is N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide
PubChem CID21320165
Molecular FormulaC15H21IN2OS
Molecular Weight404.32 g/mol
Exact Mass404.04
IUPAC NameN-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide
SMILESCCCCCC1OCCN1C(=S)Nc1cccc(I)c1
InChIInChI=1S/C15H21IN2OS/c1-2-3-4-8-14-18(9-10-19-14)15(20)17-13-7-5-6-12(16)11-13/h5-7,11,14H,2-4,8-10H2,1H3,(H,17,20)
InChIKeyYMFXGDRSWOESHA-UHFFFAOYSA-N
XLogP4.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide?
The IUPAC name of N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide (CID 21320165) is N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide.
What is the SMILES notation for N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide?
The canonical SMILES for N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide is CCCCCC1OCCN1C(=S)Nc1cccc(I)c1.
What is the InChIKey of N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide?
The InChIKey is YMFXGDRSWOESHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2OS/c1-2-3-4-8-14-18(9-10-19-14)15(20)17-13-7-5-6-12(16)11-13/h5-7,11,14H,2-4,8-10H2,1H3,(H,17,20).
What are the key properties of N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide?
N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide has a molecular weight of 404.32 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide is sourced from PubChem (CID 21320165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).