3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide

C23H30N2O3S — CID 43911263

IUPAC3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)NCc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C23H30N2O3S/c1-16(2)12-13-27-21-7-5-6-19(14-21)22(26)25-23(29)24-15-18-8-10-20(11-9-18)28-17(3)4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H2,24,25,26,29)
InChIKeyVYSCOBHYHBSLJV-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.70
Rot. Bonds9

About 3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide

3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide (PubChem CID 43911263) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
PubChem CID43911263
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)NCc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C23H30N2O3S/c1-16(2)12-13-27-21-7-5-6-19(14-21)22(26)25-23(29)24-15-18-8-10-20(11-9-18)28-17(3)4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H2,24,25,26,29)
InChIKeyVYSCOBHYHBSLJV-UHFFFAOYSA-N
XLogP4.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.70
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-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide
CID 54776885
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide
CID 17161969
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
CID 54777242
N-[(4-propan-2-yloxyphenyl)methyl]-3-propoxybenzamide
CID 43911104
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
CID 46762065
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230594
3-(2-ethoxyethoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911154
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
4-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911086
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982146
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide (CID 43911263) is 3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide is CC(C)CCOc1cccc(C(=O)NC(=S)NCc2ccc(OC(C)C)cc2)c1.
What is the InChIKey of 3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The InChIKey is VYSCOBHYHBSLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16(2)12-13-27-21-7-5-6-19(14-21)22(26)25-23(29)24-15-18-8-10-20(11-9-18)28-17(3)4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H2,24,25,26,29).
What are the key properties of 3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide has a molecular weight of 414.57 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 43911263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).