N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide

C18H20N2O2S — CID 39158644

IUPACN-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2cccc(C(N)=S)c2)cc1
InChIInChI=1S/C18H20N2O2S/c1-12(2)13-6-8-16(9-7-13)22-11-17(21)20-15-5-3-4-14(10-15)18(19)23/h3-10,12H,11H2,1-2H3,(H2,19,23)(H,20,21)
InChIKeyVWBVKASUSPGCFL-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.46
Rot. Bonds6

About N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide

N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 39158644) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID39158644
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2cccc(C(N)=S)c2)cc1
InChIInChI=1S/C18H20N2O2S/c1-12(2)13-6-8-16(9-7-13)22-11-17(21)20-15-5-3-4-14(10-15)18(19)23/h3-10,12H,11H2,1-2H3,(H2,19,23)(H,20,21)
InChIKeyVWBVKASUSPGCFL-UHFFFAOYSA-N
XLogP3.46
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamothioylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 39158622
N-(3-carbamothioylphenyl)-2-(4-ethylphenoxy)acetamide
CID 39158590
N-(3-carbamothioylphenyl)-2-propan-2-yloxyacetamide
CID 24707621
4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 17296397
N-(3-cyanophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 798498
N-(3-ethynylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 46420198
N-(3-acetylphenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19175983
N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17231715
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(3-bromophenyl)acetamide
CID 78933587
N-(2-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 39158645
N-(oxolan-2-ylmethyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 17202238
3-[(2-phenoxyacetyl)amino]benzamide
CID 910367

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide (CID 39158644) is N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)Nc2cccc(C(N)=S)c2)cc1.
What is the InChIKey of N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is VWBVKASUSPGCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12(2)13-6-8-16(9-7-13)22-11-17(21)20-15-5-3-4-14(10-15)18(19)23/h3-10,12H,11H2,1-2H3,(H2,19,23)(H,20,21).
What are the key properties of N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide?
N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 328.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 39158644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).