5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide

C24H31BrN2O3S — CID 17052081

IUPAC5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1
InChIInChI=1S/C24H31BrN2O3S/c1-4-5-6-7-8-15-29-20-12-10-19(11-13-20)26-24(31)27-23(28)21-16-18(25)9-14-22(21)30-17(2)3/h9-14,16-17H,4-8,15H2,1-3H3,(H2,26,27,28,31)
InChIKeyLAOFTODYCKZARF-UHFFFAOYSA-N
MW507.49 g/mol
LogP6.71
Rot. Bonds11

About 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17052081) has the molecular formula C24H31BrN2O3S and a molecular weight of 507.49 g/mol. Its IUPAC name is 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17052081
Molecular FormulaC24H31BrN2O3S
Molecular Weight507.49 g/mol
Exact Mass506.12
IUPAC Name5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1
InChIInChI=1S/C24H31BrN2O3S/c1-4-5-6-7-8-15-29-20-12-10-19(11-13-20)26-24(31)27-23(28)21-16-18(25)9-14-22(21)30-17(2)3/h9-14,16-17H,4-8,15H2,1-3H3,(H2,26,27,28,31)
InChIKeyLAOFTODYCKZARF-UHFFFAOYSA-N
XLogP6.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17130781
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343605
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide (CID 17052081) is 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide is CCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1.
What is the InChIKey of 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is LAOFTODYCKZARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3S/c1-4-5-6-7-8-15-29-20-12-10-19(11-13-20)26-24(31)27-23(28)21-16-18(25)9-14-22(21)30-17(2)3/h9-14,16-17H,4-8,15H2,1-3H3,(H2,26,27,28,31).
What are the key properties of 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 507.49 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17052081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).