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

C26H35BrN2O3S — CID 17351139

IUPAC5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C26H35BrN2O3S/c1-4-5-6-7-8-16-31-22-12-10-21(11-13-22)28-26(33)29-25(30)23-18-20(27)9-14-24(23)32-17-15-19(2)3/h9-14,18-19H,4-8,15-17H2,1-3H3,(H2,28,29,30,33)
InChIKeyXHLFXFPYVHYLRZ-UHFFFAOYSA-N
MW535.55 g/mol
LogP7.35
Rot. Bonds13

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

5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17351139) has the molecular formula C26H35BrN2O3S and a molecular weight of 535.55 g/mol. Its IUPAC name is 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17351139
Molecular FormulaC26H35BrN2O3S
Molecular Weight535.55 g/mol
Exact Mass534.16
IUPAC Name5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C26H35BrN2O3S/c1-4-5-6-7-8-16-31-22-12-10-21(11-13-22)28-26(33)29-25(30)23-18-20(27)9-14-24(23)32-17-15-19(2)3/h9-14,18-19H,4-8,15-17H2,1-3H3,(H2,28,29,30,33)
InChIKeyXHLFXFPYVHYLRZ-UHFFFAOYSA-N
XLogP7.35
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 57.35
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-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
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-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17351139) is 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is CCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1.
What is the InChIKey of 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is XHLFXFPYVHYLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2O3S/c1-4-5-6-7-8-16-31-22-12-10-21(11-13-22)28-26(33)29-25(30)23-18-20(27)9-14-24(23)32-17-15-19(2)3/h9-14,18-19H,4-8,15-17H2,1-3H3,(H2,28,29,30,33).
What are the key properties of 5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 535.55 g/mol, XLogP of 7.35, 13 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-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17351139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).