3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide

C19H21BrN2O3S — CID 17161987

IUPAC3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
SMILESCC(O)CNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C19H21BrN2O3S/c1-13(23)12-21-19(26)22-18(24)15-7-8-17(16(20)11-15)25-10-9-14-5-3-2-4-6-14/h2-8,11,13,23H,9-10,12H2,1H3,(H2,21,22,24,26)
InChIKeyAAIPGSSFGDUANR-UHFFFAOYSA-N
MW437.36 g/mol
LogP3.06
Rot. Bonds7

About 3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide

3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide (PubChem CID 17161987) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
PubChem CID17161987
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
SMILESCC(O)CNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C19H21BrN2O3S/c1-13(23)12-21-19(26)22-18(24)15-7-8-17(16(20)11-15)25-10-9-14-5-3-2-4-6-14/h2-8,11,13,23H,9-10,12H2,1H3,(H2,21,22,24,26)
InChIKeyAAIPGSSFGDUANR-UHFFFAOYSA-N
XLogP3.06
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.06
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

3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911281
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17073002
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17073123
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073139
propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
CID 17072971
N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide
CID 17072930
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073180
3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967
3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17113403

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide (CID 17161987) is 3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide is CC(O)CNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide?
The InChIKey is AAIPGSSFGDUANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-13(23)12-21-19(26)22-18(24)15-7-8-17(16(20)11-15)25-10-9-14-5-3-2-4-6-14/h2-8,11,13,23H,9-10,12H2,1H3,(H2,21,22,24,26).
What are the key properties of 3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide?
3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide has a molecular weight of 437.36 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17161987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).