N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide

C13H15BrN2O2S — CID 82704113

IUPACN-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(Br)cc2C(N)=S)O1
InChIInChI=1S/C13H15BrN2O2S/c1-7-2-5-11(18-7)13(17)16-10-4-3-8(14)6-9(10)12(15)19/h3-4,6-7,11H,2,5H2,1H3,(H2,15,19)(H,16,17)
InChIKeyCGRVENXRJAEKCI-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.59
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide

N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide (PubChem CID 82704113) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
PubChem CID82704113
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(Br)cc2C(N)=S)O1
InChIInChI=1S/C13H15BrN2O2S/c1-7-2-5-11(18-7)13(17)16-10-4-3-8(14)6-9(10)12(15)19/h3-4,6-7,11H,2,5H2,1H3,(H2,15,19)(H,16,17)
InChIKeyCGRVENXRJAEKCI-UHFFFAOYSA-N
XLogP2.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide
CID 82016133
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 82693983
N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 82704193
N-(4-bromophenyl)-5-methyloxolane-2-carboxamide
CID 80949197
N-(2-bromo-4-methylphenyl)-5-methyloxolane-2-carboxamide
CID 81004083
5-hydroxy-2-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
CID 81325335
N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide
CID 82703584
5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 114891701
N-(4-amino-2-fluorophenyl)-5-methyloxolane-2-carboxamide
CID 81324107
N-(6-bromo-2-methyl-3-pyridinyl)-5-methyloxolane-2-carboxamide
CID 103909567
N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
CID 82703515

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide (CID 82704113) is N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide is CC1CCC(C(=O)Nc2ccc(Br)cc2C(N)=S)O1.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide?
The InChIKey is CGRVENXRJAEKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-7-2-5-11(18-7)13(17)16-10-4-3-8(14)6-9(10)12(15)19/h3-4,6-7,11H,2,5H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide?
N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 82704113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).