3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide

C22H28N2O3S — CID 17154914

IUPAC3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)c1
InChIInChI=1S/C22H28N2O3S/c1-15(2)11-12-26-19-9-5-7-17(13-19)21(25)24-22(28)23-18-8-6-10-20(14-18)27-16(3)4/h5-10,13-16H,11-12H2,1-4H3,(H2,23,24,25,28)
InChIKeyOHTGUKZYCBDBNB-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.03
Rot. Bonds8

About 3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide

3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide (PubChem CID 17154914) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
PubChem CID17154914
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)c1
InChIInChI=1S/C22H28N2O3S/c1-15(2)11-12-26-19-9-5-7-17(13-19)21(25)24-22(28)23-18-8-6-10-20(14-18)27-16(3)4/h5-10,13-16H,11-12H2,1-4H3,(H2,23,24,25,28)
InChIKeyOHTGUKZYCBDBNB-UHFFFAOYSA-N
XLogP5.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.03
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-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 17223082
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide (CID 17154914) is 3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide is CC(C)CCOc1cccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)c1.
What is the InChIKey of 3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The InChIKey is OHTGUKZYCBDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-15(2)11-12-26-19-9-5-7-17(13-19)21(25)24-22(28)23-18-8-6-10-20(14-18)27-16(3)4/h5-10,13-16H,11-12H2,1-4H3,(H2,23,24,25,28).
What are the key properties of 3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide has a molecular weight of 400.54 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17154914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).