3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide

C27H37BrN2O3S — CID 4959881

IUPAC3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2ccc(OCCCCCC)c(Br)c2)cc1
InChIInChI=1S/C27H37BrN2O3S/c1-3-5-7-9-11-18-32-23-15-13-22(14-16-23)29-27(34)30-26(31)21-12-17-25(24(28)20-21)33-19-10-8-6-4-2/h12-17,20H,3-11,18-19H2,1-2H3,(H2,29,30,31,34)
InChIKeyWROSZBHNOOBYIS-UHFFFAOYSA-N
MW549.58 g/mol
LogP7.88
Rot. Bonds15

About 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide

3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide (PubChem CID 4959881) has the molecular formula C27H37BrN2O3S and a molecular weight of 549.58 g/mol. Its IUPAC name is 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
PubChem CID4959881
Molecular FormulaC27H37BrN2O3S
Molecular Weight549.58 g/mol
Exact Mass548.17
IUPAC Name3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2ccc(OCCCCCC)c(Br)c2)cc1
InChIInChI=1S/C27H37BrN2O3S/c1-3-5-7-9-11-18-32-23-15-13-22(14-16-23)29-27(34)30-26(31)21-12-17-25(24(28)20-21)33-19-10-8-6-4-2/h12-17,20H,3-11,18-19H2,1-2H3,(H2,29,30,31,34)
InChIKeyWROSZBHNOOBYIS-UHFFFAOYSA-N
XLogP7.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 57.88
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

3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 54791479

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide (CID 4959881) is 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide is CCCCCCCOc1ccc(NC(=S)NC(=O)c2ccc(OCCCCCC)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
The InChIKey is WROSZBHNOOBYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN2O3S/c1-3-5-7-9-11-18-32-23-15-13-22(14-16-23)29-27(34)30-26(31)21-12-17-25(24(28)20-21)33-19-10-8-6-4-2/h12-17,20H,3-11,18-19H2,1-2H3,(H2,29,30,31,34).
What are the key properties of 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide has a molecular weight of 549.58 g/mol, XLogP of 7.88, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4959881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).