3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide

C16H23BrN2O3S — CID 17162185

IUPAC3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
SMILESCCC(CO)NC(=S)NC(=O)c1ccc(OCC(C)C)c(Br)c1
InChIInChI=1S/C16H23BrN2O3S/c1-4-12(8-20)18-16(23)19-15(21)11-5-6-14(13(17)7-11)22-9-10(2)3/h5-7,10,12,20H,4,8-9H2,1-3H3,(H2,18,19,21,23)
InChIKeyUZPOWADUVXHOKR-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.86
Rot. Bonds7

About 3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide

3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide (PubChem CID 17162185) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is 3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
PubChem CID17162185
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC Name3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
SMILESCCC(CO)NC(=S)NC(=O)c1ccc(OCC(C)C)c(Br)c1
InChIInChI=1S/C16H23BrN2O3S/c1-4-12(8-20)18-16(23)19-15(21)11-5-6-14(13(17)7-11)22-9-10(2)3/h5-7,10,12,20H,4,8-9H2,1-3H3,(H2,18,19,21,23)
InChIKeyUZPOWADUVXHOKR-UHFFFAOYSA-N
XLogP2.86
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.86
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

N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162162
3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17352338
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137495
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-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 17162139
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17197162
3-bromo-N-ethyl-4-(2-methylpropoxy)benzamide
CID 17351708
3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094082

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide (CID 17162185) is 3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide is CCC(CO)NC(=S)NC(=O)c1ccc(OCC(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
The InChIKey is UZPOWADUVXHOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S/c1-4-12(8-20)18-16(23)19-15(21)11-5-6-14(13(17)7-11)22-9-10(2)3/h5-7,10,12,20H,4,8-9H2,1-3H3,(H2,18,19,21,23).
What are the key properties of 3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide has a molecular weight of 403.34 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17162185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).