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

C23H30N2O3S — CID 17160781

IUPACN-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCCC(C)Oc1ccc(NC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C23H30N2O3S/c1-5-17(4)28-20-11-9-19(10-12-20)24-23(29)25-22(26)18-7-6-8-21(15-18)27-14-13-16(2)3/h6-12,15-17H,5,13-14H2,1-4H3,(H2,24,25,26,29)
InChIKeyDFMBOOIADXHEEK-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.42
Rot. Bonds9

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

N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide (PubChem CID 17160781) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
PubChem CID17160781
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCCC(C)Oc1ccc(NC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C23H30N2O3S/c1-5-17(4)28-20-11-9-19(10-12-20)24-23(29)25-22(26)18-7-6-8-21(15-18)27-14-13-16(2)3/h6-12,15-17H,5,13-14H2,1-4H3,(H2,24,25,26,29)
InChIKeyDFMBOOIADXHEEK-UHFFFAOYSA-N
XLogP5.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.42
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

3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
3-butan-2-yloxy-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17149831
3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17150169
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17137899

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide?
The IUPAC name of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide (CID 17160781) is N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide is CCC(C)Oc1ccc(NC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1.
What is the InChIKey of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide?
The InChIKey is DFMBOOIADXHEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-5-17(4)28-20-11-9-19(10-12-20)24-23(29)25-22(26)18-7-6-8-21(15-18)27-14-13-16(2)3/h6-12,15-17H,5,13-14H2,1-4H3,(H2,24,25,26,29).
What are the key properties of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide?
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide has a molecular weight of 414.57 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17160781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).