4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide

C22H28BrN3O3S — CID 1428250

IUPAC4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide
SMILESCCOc1cc(NC(=S)NCC(C)C)c(OCC)cc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H28BrN3O3S/c1-5-28-19-12-18(26-22(30)24-13-14(3)4)20(29-6-2)11-17(19)25-21(27)15-7-9-16(23)10-8-15/h7-12,14H,5-6,13H2,1-4H3,(H,25,27)(H2,24,26,30)
InChIKeyGICDHNWBWFQKNY-UHFFFAOYSA-N
MW494.46 g/mol
LogP5.44
Rot. Bonds9

About 4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide

4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide (PubChem CID 1428250) has the molecular formula C22H28BrN3O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is 4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide
PubChem CID1428250
Molecular FormulaC22H28BrN3O3S
Molecular Weight494.46 g/mol
Exact Mass493.10
IUPAC Name4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide
SMILESCCOc1cc(NC(=S)NCC(C)C)c(OCC)cc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H28BrN3O3S/c1-5-28-19-12-18(26-22(30)24-13-14(3)4)20(29-6-2)11-17(19)25-21(27)15-7-9-16(23)10-8-15/h7-12,14H,5-6,13H2,1-4H3,(H,25,27)(H2,24,26,30)
InChIKeyGICDHNWBWFQKNY-UHFFFAOYSA-N
XLogP5.44
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2-ethoxy-5-methylphenyl)benzamide
CID 868412
4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide
CID 23800683
N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide
CID 1428090
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
4-N-(4-bromo-2-methylphenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043990
3,4-diethoxy-N-(2-methylpropyl)benzamide
CID 918264
N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
CID 19203094
1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea
CID 115570835
1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea
CID 115583610
diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate
CID 17299006
N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide
CID 1172457
N-[2,5-diethoxy-4-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 1051988

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of 4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide (CID 1428250) is 4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide is CCOc1cc(NC(=S)NCC(C)C)c(OCC)cc1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide?
The InChIKey is GICDHNWBWFQKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3S/c1-5-28-19-12-18(26-22(30)24-13-14(3)4)20(29-6-2)11-17(19)25-21(27)15-7-9-16(23)10-8-15/h7-12,14H,5-6,13H2,1-4H3,(H,25,27)(H2,24,26,30).
What are the key properties of 4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide?
4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide has a molecular weight of 494.46 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 1428250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).