N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide

C19H21BrN2O2S — CID 4946998

IUPACN-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O2S/c1-2-3-6-13-24-17-8-5-4-7-16(17)18(23)22-19(25)21-15-11-9-14(20)10-12-15/h4-5,7-12H,2-3,6,13H2,1H3,(H2,21,22,23,25)
InChIKeyFFPLBRKJSQMLTH-UHFFFAOYSA-N
MW421.36 g/mol
LogP5.14
Rot. Bonds7

About N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide

N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide (PubChem CID 4946998) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
PubChem CID4946998
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC NameN-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O2S/c1-2-3-6-13-24-17-8-5-4-7-16(17)18(23)22-19(25)21-15-11-9-14(20)10-12-15/h4-5,7-12H,2-3,6,13H2,1H3,(H2,21,22,23,25)
InChIKeyFFPLBRKJSQMLTH-UHFFFAOYSA-N
XLogP5.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355891
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17199737
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide (CID 4946998) is N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide?
The InChIKey is FFPLBRKJSQMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-2-3-6-13-24-17-8-5-4-7-16(17)18(23)22-19(25)21-15-11-9-14(20)10-12-15/h4-5,7-12H,2-3,6,13H2,1H3,(H2,21,22,23,25).
What are the key properties of N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide?
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide has a molecular weight of 421.36 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 4946998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).