N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide

C17H17BrN2O2S — CID 4960310

IUPACN-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2Br)c1
InChIInChI=1S/C17H17BrN2O2S/c1-2-10-22-13-7-5-6-12(11-13)16(21)20-17(23)19-15-9-4-3-8-14(15)18/h3-9,11H,2,10H2,1H3,(H2,19,20,21,23)
InChIKeyIVZBEOBVZKGNOR-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.36
Rot. Bonds5

About N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide

N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide (PubChem CID 4960310) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide
PubChem CID4960310
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2Br)c1
InChIInChI=1S/C17H17BrN2O2S/c1-2-10-22-13-7-5-6-12(11-13)16(21)20-17(23)19-15-9-4-3-8-14(15)18/h3-9,11H,2,10H2,1H3,(H2,19,20,21,23)
InChIKeyIVZBEOBVZKGNOR-UHFFFAOYSA-N
XLogP4.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.36
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-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
CID 22775772
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide
CID 23096364
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
3-(2-ethoxyethoxy)-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17139857
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
CID 2283172
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide (CID 4960310) is N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2Br)c1.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide?
The InChIKey is IVZBEOBVZKGNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c1-2-10-22-13-7-5-6-12(11-13)16(21)20-17(23)19-15-9-4-3-8-14(15)18/h3-9,11H,2,10H2,1H3,(H2,19,20,21,23).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide?
N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide has a molecular weight of 393.31 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 4960310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).