N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide

C12H13BrN2O2S — CID 80588952

IUPACN-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide
SMILESCOc1ccc(Br)cc1NC(=O)C1(C(N)=S)CC1
InChIInChI=1S/C12H13BrN2O2S/c1-17-9-3-2-7(13)6-8(9)15-11(16)12(4-5-12)10(14)18/h2-3,6H,4-5H2,1H3,(H2,14,18)(H,15,16)
InChIKeyJXBCJZHXFIAIAE-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.46
Rot. Bonds4

About N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide

N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide (PubChem CID 80588952) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide
PubChem CID80588952
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC NameN-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide
SMILESCOc1ccc(Br)cc1NC(=O)C1(C(N)=S)CC1
InChIInChI=1S/C12H13BrN2O2S/c1-17-9-3-2-7(13)6-8(9)15-11(16)12(4-5-12)10(14)18/h2-3,6H,4-5H2,1H3,(H2,14,18)(H,15,16)
InChIKeyJXBCJZHXFIAIAE-UHFFFAOYSA-N
XLogP2.46
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.46
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

1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589
1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096794
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide
CID 103193433
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide
CID 115444052
N-(5-bromo-2-methoxyphenyl)-3-methylpyrrolidine-3-carboxamide
CID 63142327
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866
N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185194
N-(5-bromo-2-methoxyphenyl)-3-propylpyrrolidine-3-carboxamide
CID 63142369
1-N-(3-bromophenyl)-1-N'-(2-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108982976
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 107583687
N-(5-bromo-2-methoxyphenyl)cyclooctanecarboxamide
CID 65018183
1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 80593163

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide (CID 80588952) is N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide is COc1ccc(Br)cc1NC(=O)C1(C(N)=S)CC1.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide?
The InChIKey is JXBCJZHXFIAIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-17-9-3-2-7(13)6-8(9)15-11(16)12(4-5-12)10(14)18/h2-3,6H,4-5H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide?
N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide has a molecular weight of 329.22 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide is sourced from PubChem (CID 80588952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).