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

C15H21BrN2O3S — CID 17352338

IUPAC3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)NCCCO)cc1Br
InChIInChI=1S/C15H21BrN2O3S/c1-10(2)9-21-13-5-4-11(8-12(13)16)14(20)18-15(22)17-6-3-7-19/h4-5,8,10,19H,3,6-7,9H2,1-2H3,(H2,17,18,20,22)
InChIKeyQPEUTSXZEGRUJQ-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.47
Rot. Bonds7

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

3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide (PubChem CID 17352338) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
PubChem CID17352338
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)NCCCO)cc1Br
InChIInChI=1S/C15H21BrN2O3S/c1-10(2)9-21-13-5-4-11(8-12(13)16)14(20)18-15(22)17-6-3-7-19/h4-5,8,10,19H,3,6-7,9H2,1-2H3,(H2,17,18,20,22)
InChIKeyQPEUTSXZEGRUJQ-UHFFFAOYSA-N
XLogP2.47
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.47
H-Bond Donors ≤ 53
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

3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162185
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
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-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide
CID 17140182
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
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352502
3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
CID 17074083

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide (CID 17352338) is 3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)NCCCO)cc1Br.
What is the InChIKey of 3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
The InChIKey is QPEUTSXZEGRUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-10(2)9-21-13-5-4-11(8-12(13)16)14(20)18-15(22)17-6-3-7-19/h4-5,8,10,19H,3,6-7,9H2,1-2H3,(H2,17,18,20,22).
What are the key properties of 3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide has a molecular weight of 389.32 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17352338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).