3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide

C18H18Br2N2O2S — CID 4955992

IUPAC3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C18H18Br2N2O2S/c1-2-3-10-24-16-9-4-12(11-15(16)20)17(23)22-18(25)21-14-7-5-13(19)6-8-14/h4-9,11H,2-3,10H2,1H3,(H2,21,22,23,25)
InChIKeyJOCRMBMSMZWPKD-UHFFFAOYSA-N
MW486.23 g/mol
LogP5.52
Rot. Bonds6

About 3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide

3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide (PubChem CID 4955992) has the molecular formula C18H18Br2N2O2S and a molecular weight of 486.23 g/mol. Its IUPAC name is 3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
PubChem CID4955992
Molecular FormulaC18H18Br2N2O2S
Molecular Weight486.23 g/mol
Exact Mass483.95
IUPAC Name3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C18H18Br2N2O2S/c1-2-3-10-24-16-9-4-12(11-15(16)20)17(23)22-18(25)21-14-7-5-13(19)6-8-14/h4-9,11H,2-3,10H2,1H3,(H2,21,22,23,25)
InChIKeyJOCRMBMSMZWPKD-UHFFFAOYSA-N
XLogP5.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.23
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567
3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54780997
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152
3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760746
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17205360
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide?
The IUPAC name of 3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide (CID 4955992) is 3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide?
The canonical SMILES for 3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide?
The InChIKey is JOCRMBMSMZWPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O2S/c1-2-3-10-24-16-9-4-12(11-15(16)20)17(23)22-18(25)21-14-7-5-13(19)6-8-14/h4-9,11H,2-3,10H2,1H3,(H2,21,22,23,25).
What are the key properties of 3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide?
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide has a molecular weight of 486.23 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide is sourced from PubChem (CID 4955992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).