3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

C27H29BrN2O3S — CID 17133428

IUPAC3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(OCCCc3ccccc3)c2)cc1Br
InChIInChI=1S/C27H29BrN2O3S/c1-19(2)18-33-25-14-13-21(16-24(25)28)26(31)30-27(34)29-22-11-6-12-23(17-22)32-15-7-10-20-8-4-3-5-9-20/h3-6,8-9,11-14,16-17,19H,7,10,15,18H2,1-2H3,(H2,29,30,31,34)
InChIKeyXHEIVUDPGGLVEY-UHFFFAOYSA-N
MW541.51 g/mol
LogP6.62
Rot. Bonds10

About 3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17133428) has the molecular formula C27H29BrN2O3S and a molecular weight of 541.51 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
PubChem CID17133428
Molecular FormulaC27H29BrN2O3S
Molecular Weight541.51 g/mol
Exact Mass540.11
IUPAC Name3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(OCCCc3ccccc3)c2)cc1Br
InChIInChI=1S/C27H29BrN2O3S/c1-19(2)18-33-25-14-13-21(16-24(25)28)26(31)30-27(34)29-22-11-6-12-23(17-22)32-15-7-10-20-8-4-3-5-9-20/h3-6,8-9,11-14,16-17,19H,7,10,15,18H2,1-2H3,(H2,29,30,31,34)
InChIKeyXHEIVUDPGGLVEY-UHFFFAOYSA-N
XLogP6.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 56.62
H-Bond Donors ≤ 52
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-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235888
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086892
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169328
3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17095240

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (CID 17133428) is 3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(OCCCc3ccccc3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is XHEIVUDPGGLVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3S/c1-19(2)18-33-25-14-13-21(16-24(25)28)26(31)30-27(34)29-22-11-6-12-23(17-22)32-15-7-10-20-8-4-3-5-9-20/h3-6,8-9,11-14,16-17,19H,7,10,15,18H2,1-2H3,(H2,29,30,31,34).
What are the key properties of 3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 541.51 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17133428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).