3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

C22H26BrN3O4S — CID 17205360

IUPAC3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCCCOC)cc2)cc1Br
InChIInChI=1S/C22H26BrN3O4S/c1-3-12-30-19-10-7-16(14-18(19)23)21(28)26-22(31)25-17-8-5-15(6-9-17)20(27)24-11-4-13-29-2/h5-10,14H,3-4,11-13H2,1-2H3,(H,24,27)(H2,25,26,28,31)
InChIKeyIVNYZGQDFNIDPV-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.13
Rot. Bonds10

About 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17205360) has the molecular formula C22H26BrN3O4S and a molecular weight of 508.44 g/mol. Its IUPAC name is 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17205360
Molecular FormulaC22H26BrN3O4S
Molecular Weight508.44 g/mol
Exact Mass507.08
IUPAC Name3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCCCOC)cc2)cc1Br
InChIInChI=1S/C22H26BrN3O4S/c1-3-12-30-19-10-7-16(14-18(19)23)21(28)26-22(31)25-17-8-5-15(6-9-17)20(27)24-11-4-13-29-2/h5-10,14H,3-4,11-13H2,1-2H3,(H,24,27)(H2,25,26,28,31)
InChIKeyIVNYZGQDFNIDPV-UHFFFAOYSA-N
XLogP4.13
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17205368
3-bromo-4-ethoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160845
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17205362
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998
3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide
CID 17140182
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 17205360) is 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCCCOC)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is IVNYZGQDFNIDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4S/c1-3-12-30-19-10-7-16(14-18(19)23)21(28)26-22(31)25-17-8-5-15(6-9-17)20(27)24-11-4-13-29-2/h5-10,14H,3-4,11-13H2,1-2H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 508.44 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17205360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).