N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide

C17H21BrN2O3S — CID 17356936

IUPACN-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
SMILESC=CCN(CC=C)C(=S)NC(=O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C17H21BrN2O3S/c1-4-8-20(9-5-2)17(24)19-16(21)13-6-7-15(14(18)12-13)23-11-10-22-3/h4-7,12H,1-2,8-11H2,3H3,(H,19,21,24)
InChIKeySSKIGEXOXYIOQL-UHFFFAOYSA-N
MW413.34 g/mol
LogP3.16
Rot. Bonds9

About N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide

N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide (PubChem CID 17356936) has the molecular formula C17H21BrN2O3S and a molecular weight of 413.34 g/mol. Its IUPAC name is N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
PubChem CID17356936
Molecular FormulaC17H21BrN2O3S
Molecular Weight413.34 g/mol
Exact Mass412.05
IUPAC NameN-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
SMILESC=CCN(CC=C)C(=S)NC(=O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C17H21BrN2O3S/c1-4-8-20(9-5-2)17(24)19-16(21)13-6-7-15(14(18)12-13)23-11-10-22-3/h4-7,12H,1-2,8-11H2,3H3,(H,19,21,24)
InChIKeySSKIGEXOXYIOQL-UHFFFAOYSA-N
XLogP3.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-methoxyethoxy)-N-prop-2-enylbenzamide
CID 15943188
3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 54789741
3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 54790489
methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate
CID 17175603
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356384
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide
CID 17072930
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122
3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide
CID 17356881
3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356927

Frequently Asked Questions

What is the IUPAC name of N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide (CID 17356936) is N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide is C=CCN(CC=C)C(=S)NC(=O)c1ccc(OCCOC)c(Br)c1.
What is the InChIKey of N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The InChIKey is SSKIGEXOXYIOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3S/c1-4-8-20(9-5-2)17(24)19-16(21)13-6-7-15(14(18)12-13)23-11-10-22-3/h4-7,12H,1-2,8-11H2,3H3,(H,19,21,24).
What are the key properties of N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide has a molecular weight of 413.34 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17356936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).