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

C25H33BrN2O3S — CID 17351133

IUPAC5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C25H33BrN2O3S/c1-4-5-6-7-15-30-21-11-9-20(10-12-21)27-25(32)28-24(29)22-17-19(26)8-13-23(22)31-16-14-18(2)3/h8-13,17-18H,4-7,14-16H2,1-3H3,(H2,27,28,29,32)
InChIKeyXBTDWARDVSIZQA-UHFFFAOYSA-N
MW521.52 g/mol
LogP6.96
Rot. Bonds12

About 5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17351133) has the molecular formula C25H33BrN2O3S and a molecular weight of 521.52 g/mol. Its IUPAC name is 5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17351133
Molecular FormulaC25H33BrN2O3S
Molecular Weight521.52 g/mol
Exact Mass520.14
IUPAC Name5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C25H33BrN2O3S/c1-4-5-6-7-15-30-21-11-9-20(10-12-21)27-25(32)28-24(29)22-17-19(26)8-13-23(22)31-16-14-18(2)3/h8-13,17-18H,4-7,14-16H2,1-3H3,(H2,27,28,29,32)
InChIKeyXBTDWARDVSIZQA-UHFFFAOYSA-N
XLogP6.96
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 56.96
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-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052081
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17130781
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343605
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
propyl 4-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzoate
CID 17350993
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17351133) is 5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is CCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1.
What is the InChIKey of 5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is XBTDWARDVSIZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O3S/c1-4-5-6-7-15-30-21-11-9-20(10-12-21)27-25(32)28-24(29)22-17-19(26)8-13-23(22)31-16-14-18(2)3/h8-13,17-18H,4-7,14-16H2,1-3H3,(H2,27,28,29,32).
What are the key properties of 5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 521.52 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17351133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).