5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide

C21H22BrN3O2S — CID 17343605

IUPAC5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H22BrN3O2S/c1-2-3-4-5-12-27-19-11-8-16(22)13-18(19)20(26)25-21(28)24-17-9-6-15(14-23)7-10-17/h6-11,13H,2-5,12H2,1H3,(H2,24,25,26,28)
InChIKeyHXRVTTUWUSQSNZ-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.41
Rot. Bonds8

About 5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide

5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide (PubChem CID 17343605) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is 5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide
PubChem CID17343605
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Name5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H22BrN3O2S/c1-2-3-4-5-12-27-19-11-8-16(22)13-18(19)20(26)25-21(28)24-17-9-6-15(14-23)7-10-17/h6-11,13H,2-5,12H2,1H3,(H2,24,25,26,28)
InChIKeyHXRVTTUWUSQSNZ-UHFFFAOYSA-N
XLogP5.41
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.41
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-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17130781
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197158
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052081
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide (CID 17343605) is 5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C#N)cc1.
What is the InChIKey of 5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide?
The InChIKey is HXRVTTUWUSQSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-2-3-4-5-12-27-19-11-8-16(22)13-18(19)20(26)25-21(28)24-17-9-6-15(14-23)7-10-17/h6-11,13H,2-5,12H2,1H3,(H2,24,25,26,28).
What are the key properties of 5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide has a molecular weight of 460.40 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17343605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).