N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide

C22H27NOS — CID 129039138

IUPACN-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1cccc(C2CC2)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C22H27NOS/c1-5-22(25)23-20-8-6-7-18(17-9-10-17)19(20)13-24-21-12-15(3)14(2)11-16(21)4/h6-8,11-12,17H,5,9-10,13H2,1-4H3,(H,23,25)
InChIKeyPRAUPXTZNUNCDO-UHFFFAOYSA-N
MW353.53 g/mol
LogP6.22
Rot. Bonds6

About N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide

N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide (PubChem CID 129039138) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide
PubChem CID129039138
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC NameN-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1cccc(C2CC2)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C22H27NOS/c1-5-22(25)23-20-8-6-7-18(17-9-10-17)19(20)13-24-21-12-15(3)14(2)11-16(21)4/h6-8,11-12,17H,5,9-10,13H2,1-4H3,(H,23,25)
InChIKeyPRAUPXTZNUNCDO-UHFFFAOYSA-N
XLogP6.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide?
The IUPAC name of N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide (CID 129039138) is N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide.
What is the SMILES notation for N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide?
The canonical SMILES for N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide is CCC(=S)Nc1cccc(C2CC2)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide?
The InChIKey is PRAUPXTZNUNCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS/c1-5-22(25)23-20-8-6-7-18(17-9-10-17)19(20)13-24-21-12-15(3)14(2)11-16(21)4/h6-8,11-12,17H,5,9-10,13H2,1-4H3,(H,23,25).
What are the key properties of N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide?
N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide has a molecular weight of 353.53 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide is sourced from PubChem (CID 129039138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).