N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide

C13H15BrN2O2S — CID 107798769

IUPACN-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2cc(Br)ccc2C(N)=S)CO1
InChIInChI=1S/C13H15BrN2O2S/c1-7-4-8(6-18-7)13(17)16-11-5-9(14)2-3-10(11)12(15)19/h2-3,5,7-8H,4,6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyZSZVQHFYUUWMSK-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.45
Rot. Bonds3

About N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide

N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide (PubChem CID 107798769) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide
PubChem CID107798769
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2cc(Br)ccc2C(N)=S)CO1
InChIInChI=1S/C13H15BrN2O2S/c1-7-4-8(6-18-7)13(17)16-11-5-9(14)2-3-10(11)12(15)19/h2-3,5,7-8H,4,6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyZSZVQHFYUUWMSK-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-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-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
CID 114002608
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094
N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
CID 107798813
N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide
CID 102676308
N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide
CID 114825640
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide
CID 114002601
N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
CID 82704113
N-(2-carbamothioyl-5-chlorophenyl)cyclopropanecarboxamide
CID 64916810
5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824330
N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 82693983

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide (CID 107798769) is N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide is CC1CC(C(=O)Nc2cc(Br)ccc2C(N)=S)CO1.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide?
The InChIKey is ZSZVQHFYUUWMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-7-4-8(6-18-7)13(17)16-11-5-9(14)2-3-10(11)12(15)19/h2-3,5,7-8H,4,6H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide?
N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 107798769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).