5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide

C22H25BrN2O4S — CID 17352140

IUPAC5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C22H25BrN2O4S/c1-2-11-28-20-10-5-15(23)13-19(20)21(26)25-22(30)24-16-6-8-17(9-7-16)29-14-18-4-3-12-27-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H2,24,25,26,30)
InChIKeyJCQNXWQIMIUYDP-UHFFFAOYSA-N
MW493.42 g/mol
LogP4.92
Rot. Bonds8

About 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide

5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide (PubChem CID 17352140) has the molecular formula C22H25BrN2O4S and a molecular weight of 493.42 g/mol. Its IUPAC name is 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide
PubChem CID17352140
Molecular FormulaC22H25BrN2O4S
Molecular Weight493.42 g/mol
Exact Mass492.07
IUPAC Name5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C22H25BrN2O4S/c1-2-11-28-20-10-5-15(23)13-19(20)21(26)25-22(30)24-16-6-8-17(9-7-16)29-14-18-4-3-12-27-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H2,24,25,26,30)
InChIKeyJCQNXWQIMIUYDP-UHFFFAOYSA-N
XLogP4.92
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide
CID 8544220
5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142035
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide
CID 8544151
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 17357529
3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17339775
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958031
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350493
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide (CID 17352140) is 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide?
The InChIKey is JCQNXWQIMIUYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4S/c1-2-11-28-20-10-5-15(23)13-19(20)21(26)25-22(30)24-16-6-8-17(9-7-16)29-14-18-4-3-12-27-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H2,24,25,26,30).
What are the key properties of 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide has a molecular weight of 493.42 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 17352140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).