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

C13H15BrN2O2S — CID 107798813

IUPACN-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H15BrN2O2S/c1-7-9(4-5-18-7)13(17)16-11-6-8(14)2-3-10(11)12(15)19/h2-3,6-7,9H,4-5H2,1H3,(H2,15,19)(H,16,17)
InChIKeyVRXBYLDIRQKRFN-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.45
Rot. Bonds3

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

N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide (PubChem CID 107798813) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
PubChem CID107798813
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H15BrN2O2S/c1-7-9(4-5-18-7)13(17)16-11-6-8(14)2-3-10(11)12(15)19/h2-3,6-7,9H,4-5H2,1H3,(H2,15,19)(H,16,17)
InChIKeyVRXBYLDIRQKRFN-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'}

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Related Compounds

N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide
CID 107798769
N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
CID 114002608
N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
CID 79760045
N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide
CID 102979215
N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide
CID 114002601
N-(2-carbamothioyl-6-methoxyphenyl)-2-methyloxolane-3-carboxamide
CID 107468432
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79763446
N-(2-amino-4-methylphenyl)-2-methyloxolane-3-carboxamide
CID 79750828
N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 82693983
N-(5-amino-2-fluorophenyl)-2-methyloxolane-3-carboxamide
CID 79751128
N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
CID 82704113

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide (CID 107798813) is N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide is CC1OCCC1C(=O)Nc1cc(Br)ccc1C(N)=S.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide?
The InChIKey is VRXBYLDIRQKRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-7-9(4-5-18-7)13(17)16-11-6-8(14)2-3-10(11)12(15)19/h2-3,6-7,9H,4-5H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide?
N-(5-bromo-2-carbamothioylphenyl)-2-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)-2-methyloxolane-3-carboxamide is sourced from PubChem (CID 107798813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).