N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C27H30N2O3S — CID 19628556

IUPACN-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCC(C)CCOc1cccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)c1
InChIInChI=1S/C27H30N2O3S/c1-20(2)15-17-31-23-12-8-11-22(19-23)28-27(33)29-26(30)24-13-6-7-14-25(24)32-18-16-21-9-4-3-5-10-21/h3-14,19-20H,15-18H2,1-2H3,(H2,28,29,30,33)
InChIKeySVMWUDSUXPNCDM-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.86
Rot. Bonds10

About N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 19628556) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID19628556
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCC(C)CCOc1cccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)c1
InChIInChI=1S/C27H30N2O3S/c1-20(2)15-17-31-23-12-8-11-22(19-23)28-27(33)29-26(30)24-13-6-7-14-25(24)32-18-16-21-9-4-3-5-10-21/h3-14,19-20H,15-18H2,1-2H3,(H2,28,29,30,33)
InChIKeySVMWUDSUXPNCDM-UHFFFAOYSA-N
XLogP5.86
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
2-(3-methylbutoxy)-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142197
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
N-[(3-fluorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54788723
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123705
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067134
2-(2-phenylethoxy)-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142269
N-[(3-ethoxyphenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17098406
N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17189376
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 26159802

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 19628556) is N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is CC(C)CCOc1cccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)c1.
What is the InChIKey of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is SVMWUDSUXPNCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-20(2)15-17-31-23-12-8-11-22(19-23)28-27(33)29-26(30)24-13-6-7-14-25(24)32-18-16-21-9-4-3-5-10-21/h3-14,19-20H,15-18H2,1-2H3,(H2,28,29,30,33).
What are the key properties of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 462.62 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 19628556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).