N-(4-chlorobutyl)thiane-2-carboxamide

C10H18ClNOS — CID 106845450

IUPACN-(4-chlorobutyl)thiane-2-carboxamide
SMILESO=C(NCCCCCl)C1CCCCS1
InChIInChI=1S/C10H18ClNOS/c11-6-2-3-7-12-10(13)9-5-1-4-8-14-9/h9H,1-8H2,(H,12,13)
InChIKeyXJPXRIYDHVAGRE-UHFFFAOYSA-N
MW235.78 g/mol
LogP2.41
Rot. Bonds5

About N-(4-chlorobutyl)thiane-2-carboxamide

N-(4-chlorobutyl)thiane-2-carboxamide (PubChem CID 106845450) has the molecular formula C10H18ClNOS and a molecular weight of 235.78 g/mol. Its IUPAC name is N-(4-chlorobutyl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutyl)thiane-2-carboxamide
PubChem CID106845450
Molecular FormulaC10H18ClNOS
Molecular Weight235.78 g/mol
Exact Mass235.08
IUPAC NameN-(4-chlorobutyl)thiane-2-carboxamide
SMILESO=C(NCCCCCl)C1CCCCS1
InChIInChI=1S/C10H18ClNOS/c11-6-2-3-7-12-10(13)9-5-1-4-8-14-9/h9H,1-8H2,(H,12,13)
InChIKeyXJPXRIYDHVAGRE-UHFFFAOYSA-N
XLogP2.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.78
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-chlorobutyl)thiane-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-hydroxypropyl)thiane-2-carboxamide
CID 80595762
N-butylthiane-2-carboxamide
CID 110848251
N-(6-hydroxyhexyl)thiolane-2-carboxamide
CID 103919325
N-(3-sulfamoylpropyl)thiane-2-carboxamide
CID 80596435
N-[2-(2-hydroxyethoxy)ethyl]thiane-2-carboxamide
CID 80596299
N-(3-chlorobutyl)thiolane-2-carboxamide
CID 114302010
N-[(3-hydroxycyclobutyl)methyl]thiane-2-carboxamide
CID 80595405
3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid
CID 80594769
N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide
CID 114298861
2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid
CID 107831935
N-(5-chloropentyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 107321626
N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide
CID 115364206

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)thiane-2-carboxamide?
The IUPAC name of N-(4-chlorobutyl)thiane-2-carboxamide (CID 106845450) is N-(4-chlorobutyl)thiane-2-carboxamide.
What is the SMILES notation for N-(4-chlorobutyl)thiane-2-carboxamide?
The canonical SMILES for N-(4-chlorobutyl)thiane-2-carboxamide is O=C(NCCCCCl)C1CCCCS1.
What is the InChIKey of N-(4-chlorobutyl)thiane-2-carboxamide?
The InChIKey is XJPXRIYDHVAGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNOS/c11-6-2-3-7-12-10(13)9-5-1-4-8-14-9/h9H,1-8H2,(H,12,13).
What are the key properties of N-(4-chlorobutyl)thiane-2-carboxamide?
N-(4-chlorobutyl)thiane-2-carboxamide has a molecular weight of 235.78 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)thiane-2-carboxamide is sourced from PubChem (CID 106845450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).