4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide

C21H26N2O3S — CID 17154943

IUPAC4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C21H26N2O3S/c1-5-15(4)26-18-11-9-16(10-12-18)20(24)23-21(27)22-17-7-6-8-19(13-17)25-14(2)3/h6-15H,5H2,1-4H3,(H2,22,23,24,27)
InChIKeyAKIXWWDTIXSMBY-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.78
Rot. Bonds7

About 4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide

4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide (PubChem CID 17154943) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
PubChem CID17154943
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C21H26N2O3S/c1-5-15(4)26-18-11-9-16(10-12-18)20(24)23-21(27)22-17-7-6-8-19(13-17)25-14(2)3/h6-15H,5H2,1-4H3,(H2,22,23,24,27)
InChIKeyAKIXWWDTIXSMBY-UHFFFAOYSA-N
XLogP4.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.78
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-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776
N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide
CID 2936426
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878312
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17122622
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17161719
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223070
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
CID 17178329

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide (CID 17154943) is 4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The InChIKey is AKIXWWDTIXSMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-5-15(4)26-18-11-9-16(10-12-18)20(24)23-21(27)22-17-7-6-8-19(13-17)25-14(2)3/h6-15H,5H2,1-4H3,(H2,22,23,24,27).
What are the key properties of 4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide has a molecular weight of 386.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17154943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).