3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

C24H31BrN2O3S — CID 17352339

IUPAC3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C24H31BrN2O3S/c1-4-5-6-7-14-29-20-11-9-19(10-12-20)26-24(31)27-23(28)18-8-13-22(21(25)15-18)30-16-17(2)3/h8-13,15,17H,4-7,14,16H2,1-3H3,(H2,26,27,28,31)
InChIKeyBHHRPLJWDUYCGV-UHFFFAOYSA-N
MW507.49 g/mol
LogP6.57
Rot. Bonds11

About 3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17352339) has the molecular formula C24H31BrN2O3S and a molecular weight of 507.49 g/mol. Its IUPAC name is 3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17352339
Molecular FormulaC24H31BrN2O3S
Molecular Weight507.49 g/mol
Exact Mass506.12
IUPAC Name3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C24H31BrN2O3S/c1-4-5-6-7-14-29-20-11-9-19(10-12-20)26-24(31)27-23(28)18-8-13-22(21(25)15-18)30-16-17(2)3/h8-13,15,17H,4-7,14,16H2,1-3H3,(H2,26,27,28,31)
InChIKeyBHHRPLJWDUYCGV-UHFFFAOYSA-N
XLogP6.57
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 ≤ 56.57
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-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 17351718
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17234544
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17197162
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17352339) is 3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is CCCCCCOc1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is BHHRPLJWDUYCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3S/c1-4-5-6-7-14-29-20-11-9-19(10-12-20)26-24(31)27-23(28)18-8-13-22(21(25)15-18)30-16-17(2)3/h8-13,15,17H,4-7,14,16H2,1-3H3,(H2,26,27,28,31).
What are the key properties of 3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 507.49 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17352339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).