N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C21H24N2O3S — CID 17122622

IUPACN-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESC=C(C)COc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C21H24N2O3S/c1-14(2)13-25-19-7-5-6-17(12-19)22-21(27)23-20(24)16-8-10-18(11-9-16)26-15(3)4/h5-12,15H,1,13H2,2-4H3,(H2,22,23,24,27)
InChIKeyHOKSVDWHKOBHGC-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.56
Rot. Bonds7

About N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17122622) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17122622
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESC=C(C)COc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C21H24N2O3S/c1-14(2)13-25-19-7-5-6-17(12-19)22-21(27)23-20(24)16-8-10-18(11-9-16)26-15(3)4/h5-12,15H,1,13H2,2-4H3,(H2,22,23,24,27)
InChIKeyHOKSVDWHKOBHGC-UHFFFAOYSA-N
XLogP4.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 54791453
methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate
CID 17178302
N-[3-(2-methylprop-2-enoxy)phenyl]-2-(4-propan-2-yloxyanilino)acetamide
CID 54822286
4-(2-methylprop-2-enoxy)-N-(4-propan-2-yloxyphenyl)benzamide
CID 17123815
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 46762190
N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235868
4-propan-2-yloxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154760

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17122622) is N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is C=C(C)COc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)c1.
What is the InChIKey of N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is HOKSVDWHKOBHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14(2)13-25-19-7-5-6-17(12-19)22-21(27)23-20(24)16-8-10-18(11-9-16)26-15(3)4/h5-12,15H,1,13H2,2-4H3,(H2,22,23,24,27).
What are the key properties of N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 384.50 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17122622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).