N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide

C15H19BrN2O2S — CID 82693983

IUPACN-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide
SMILESCC1OC(C)C(C(=O)Nc2ccc(Br)cc2C(N)=S)C1C
InChIInChI=1S/C15H19BrN2O2S/c1-7-8(2)20-9(3)13(7)15(19)18-12-5-4-10(16)6-11(12)14(17)21/h4-9,13H,1-3H3,(H2,17,21)(H,18,19)
InChIKeyHGRDNPLEQJUOAY-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.08
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide

N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide (PubChem CID 82693983) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide
PubChem CID82693983
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide
SMILESCC1OC(C)C(C(=O)Nc2ccc(Br)cc2C(N)=S)C1C
InChIInChI=1S/C15H19BrN2O2S/c1-7-8(2)20-9(3)13(7)15(19)18-12-5-4-10(16)6-11(12)14(17)21/h4-9,13H,1-3H3,(H2,17,21)(H,18,19)
InChIKeyHGRDNPLEQJUOAY-UHFFFAOYSA-N
XLogP3.08
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.08
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-5-chlorophenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65155869
N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
CID 82704113
N-(4-bromo-2-cyanophenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 82707865
N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 82704193
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
N-(2-carbamothioyl-3-fluorophenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65156416
N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
CID 107798813
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
CID 82703515
N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide
CID 82703584
N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide
CID 107798769

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide (CID 82693983) is N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide is CC1OC(C)C(C(=O)Nc2ccc(Br)cc2C(N)=S)C1C.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide?
The InChIKey is HGRDNPLEQJUOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-7-8(2)20-9(3)13(7)15(19)18-12-5-4-10(16)6-11(12)14(17)21/h4-9,13H,1-3H3,(H2,17,21)(H,18,19).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide?
N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide has a molecular weight of 371.30 g/mol, XLogP of 3.08, 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)-2,4,5-trimethyloxolane-3-carboxamide is sourced from PubChem (CID 82693983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).