3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide

C20H23BrN2O2S — CID 17094077

IUPAC3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(C)C)cc1Br
InChIInChI=1S/C20H23BrN2O2S/c1-4-11-25-18-10-9-14(12-16(18)21)19(24)23-20(26)22-17-8-6-5-7-15(17)13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H2,22,23,24,26)
InChIKeyCIUJLQCPVCSNLH-UHFFFAOYSA-N
MW435.39 g/mol
LogP5.49
Rot. Bonds6

About 3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide

3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide (PubChem CID 17094077) has the molecular formula C20H23BrN2O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is 3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide
PubChem CID17094077
Molecular FormulaC20H23BrN2O2S
Molecular Weight435.39 g/mol
Exact Mass434.07
IUPAC Name3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(C)C)cc1Br
InChIInChI=1S/C20H23BrN2O2S/c1-4-11-25-18-10-9-14(12-16(18)21)19(24)23-20(26)22-17-8-6-5-7-15(17)13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H2,22,23,24,26)
InChIKeyCIUJLQCPVCSNLH-UHFFFAOYSA-N
XLogP5.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094082
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343043
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide (CID 17094077) is 3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(C)C)cc1Br.
What is the InChIKey of 3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide?
The InChIKey is CIUJLQCPVCSNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2S/c1-4-11-25-18-10-9-14(12-16(18)21)19(24)23-20(26)22-17-8-6-5-7-15(17)13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide has a molecular weight of 435.39 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17094077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).