3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide

C19H19BrN2O3S — CID 17097766

IUPAC3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C19H19BrN2O3S/c1-12(2)11-25-15-7-5-14(6-8-15)21-19(26)22-18(23)13-4-9-17(24-3)16(20)10-13/h4-10H,1,11H2,2-3H3,(H2,21,22,23,26)
InChIKeyHPEXILQIKOHODK-UHFFFAOYSA-N
MW435.34 g/mol
LogP4.54
Rot. Bonds6

About 3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide

3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17097766) has the molecular formula C19H19BrN2O3S and a molecular weight of 435.34 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
PubChem CID17097766
Molecular FormulaC19H19BrN2O3S
Molecular Weight435.34 g/mol
Exact Mass434.03
IUPAC Name3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C19H19BrN2O3S/c1-12(2)11-25-15-7-5-14(6-8-15)21-19(26)22-18(23)13-4-9-17(24-3)16(20)10-13/h4-10H,1,11H2,2-3H3,(H2,21,22,23,26)
InChIKeyHPEXILQIKOHODK-UHFFFAOYSA-N
XLogP4.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097847
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721
5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097836
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097707
3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089795
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (CID 17097766) is 3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is C=C(C)COc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is HPEXILQIKOHODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3S/c1-12(2)11-25-15-7-5-14(6-8-15)21-19(26)22-18(23)13-4-9-17(24-3)16(20)10-13/h4-10H,1,11H2,2-3H3,(H2,21,22,23,26).
What are the key properties of 3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 435.34 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17097766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).