N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide

C11H13BrN2O2S — CID 82703652

IUPACN-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H13BrN2O2S/c1-16-5-4-10(15)14-9-3-2-7(12)6-8(9)11(13)17/h2-3,6H,4-5H2,1H3,(H2,13,17)(H,14,15)
InChIKeyZZPYYKGPZHPOHE-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.06
Rot. Bonds5

About N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide

N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide (PubChem CID 82703652) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
PubChem CID82703652
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H13BrN2O2S/c1-16-5-4-10(15)14-9-3-2-7(12)6-8(9)11(13)17/h2-3,6H,4-5H2,1H3,(H2,13,17)(H,14,15)
InChIKeyZZPYYKGPZHPOHE-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.06
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-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
CID 82703515
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 115911387
5-bromo-2-(butanoylamino)benzamide
CID 12989236
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide
CID 82703946
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid
CID 126833558
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide
CID 82695069
N-(2-amino-4-hydroxyphenyl)-3-methoxypropanamide
CID 107697634
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide (CID 82703652) is N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide is COCCC(=O)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide?
The InChIKey is ZZPYYKGPZHPOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-16-5-4-10(15)14-9-3-2-7(12)6-8(9)11(13)17/h2-3,6H,4-5H2,1H3,(H2,13,17)(H,14,15).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide?
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide has a molecular weight of 317.21 g/mol, XLogP of 2.06, 5 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)-3-methoxypropanamide is sourced from PubChem (CID 82703652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).