N-(2-bromoethyl)-N-propylthiane-2-carboxamide

C11H20BrNOS — CID 80659932

IUPACN-(2-bromoethyl)-N-propylthiane-2-carboxamide
SMILESCCCN(CCBr)C(=O)C1CCCCS1
InChIInChI=1S/C11H20BrNOS/c1-2-7-13(8-6-12)11(14)10-5-3-4-9-15-10/h10H,2-9H2,1H3
InChIKeyFOHSEWAHNMDQTK-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.91
Rot. Bonds5

About N-(2-bromoethyl)-N-propylthiane-2-carboxamide

N-(2-bromoethyl)-N-propylthiane-2-carboxamide (PubChem CID 80659932) has the molecular formula C11H20BrNOS and a molecular weight of 294.26 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-propylthiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-propylthiane-2-carboxamide
PubChem CID80659932
Molecular FormulaC11H20BrNOS
Molecular Weight294.26 g/mol
Exact Mass293.04
IUPAC NameN-(2-bromoethyl)-N-propylthiane-2-carboxamide
SMILESCCCN(CCBr)C(=O)C1CCCCS1
InChIInChI=1S/C11H20BrNOS/c1-2-7-13(8-6-12)11(14)10-5-3-4-9-15-10/h10H,2-9H2,1H3
InChIKeyFOHSEWAHNMDQTK-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylthiolane-2-carboxamide
CID 64592668
N-(2-amino-2-hydroxyiminoethyl)-N-propylthiolane-2-carboxamide
CID 77021503
N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide
CID 80594163
2-[2-methoxyethyl(thiane-2-carbonyl)amino]acetic acid
CID 80593689
N-(2-bromoethyl)-N-propylacetamide
CID 80660131
N-(3-aminopropyl)-N-methylthiane-2-carboxamide
CID 115318914
N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 80661402
4-[methyl(thiane-2-carbonyl)amino]butanoic acid
CID 80594247
3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid
CID 80594671
N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide
CID 80594937
N-(3-amino-2,2-dimethylpropyl)-N-ethylthiolane-2-carboxamide
CID 79668560
N-butyl-N-propylcyclopentanecarboxamide
CID 91693798

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-propylthiane-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-propylthiane-2-carboxamide (CID 80659932) is N-(2-bromoethyl)-N-propylthiane-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-propylthiane-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-propylthiane-2-carboxamide is CCCN(CCBr)C(=O)C1CCCCS1.
What is the InChIKey of N-(2-bromoethyl)-N-propylthiane-2-carboxamide?
The InChIKey is FOHSEWAHNMDQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNOS/c1-2-7-13(8-6-12)11(14)10-5-3-4-9-15-10/h10H,2-9H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-propylthiane-2-carboxamide?
N-(2-bromoethyl)-N-propylthiane-2-carboxamide has a molecular weight of 294.26 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-propylthiane-2-carboxamide is sourced from PubChem (CID 80659932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).