3-(4-propan-2-yloxyphenyl)propanethioamide

C12H17NOS — CID 83932816

IUPAC3-(4-propan-2-yloxyphenyl)propanethioamide
SMILESCC(C)Oc1ccc(CCC(N)=S)cc1
InChIInChI=1S/C12H17NOS/c1-9(2)14-11-6-3-10(4-7-11)5-8-12(13)15/h3-4,6-7,9H,5,8H2,1-2H3,(H2,13,15)
InChIKeyKHEPNPRXXMAAQD-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.69
Rot. Bonds5

About 3-(4-propan-2-yloxyphenyl)propanethioamide

3-(4-propan-2-yloxyphenyl)propanethioamide (PubChem CID 83932816) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(4-propan-2-yloxyphenyl)propanethioamide.

Molecular Properties

Compound Name3-(4-propan-2-yloxyphenyl)propanethioamide
PubChem CID83932816
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-(4-propan-2-yloxyphenyl)propanethioamide
SMILESCC(C)Oc1ccc(CCC(N)=S)cc1
InChIInChI=1S/C12H17NOS/c1-9(2)14-11-6-3-10(4-7-11)5-8-12(13)15/h3-4,6-7,9H,5,8H2,1-2H3,(H2,13,15)
InChIKeyKHEPNPRXXMAAQD-UHFFFAOYSA-N
XLogP2.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-3-(4-propan-2-yloxyphenyl)propanamide
CID 173014561
4-(4-propan-2-yloxyphenyl)butan-2-one
CID 24710648
3-(4-propylphenyl)propanethioamide
CID 83921535
N-propan-2-yl-3-(4-propan-2-yloxyphenyl)propanamide
CID 170371171
copper;3-(4-propan-2-yloxyphenyl)propan-1-ol
CID 70633990
2-[4-(4-propan-2-yloxyphenyl)phenyl]ethanamine
CID 39357518
2-[4-(4-propan-2-yloxyphenyl)butan-2-yl]guanidine;hydroiodide
CID 84583453
1-cyclopropyl-3-(4-propan-2-yloxyphenyl)propan-1-one
CID 64505005
3-(4-tert-butylphenyl)propanethioamide
CID 82080145
1-[(Z)-pent-3-enyl]-4-propan-2-yloxybenzene
CID 83932852
5-(4-propan-2-yloxyphenyl)pentan-1-amine
CID 54244328
2-methyl-4-(4-propan-2-yloxyphenyl)butan-1-amine
CID 116924949

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxyphenyl)propanethioamide?
The IUPAC name of 3-(4-propan-2-yloxyphenyl)propanethioamide (CID 83932816) is 3-(4-propan-2-yloxyphenyl)propanethioamide.
What is the SMILES notation for 3-(4-propan-2-yloxyphenyl)propanethioamide?
The canonical SMILES for 3-(4-propan-2-yloxyphenyl)propanethioamide is CC(C)Oc1ccc(CCC(N)=S)cc1.
What is the InChIKey of 3-(4-propan-2-yloxyphenyl)propanethioamide?
The InChIKey is KHEPNPRXXMAAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9(2)14-11-6-3-10(4-7-11)5-8-12(13)15/h3-4,6-7,9H,5,8H2,1-2H3,(H2,13,15).
What are the key properties of 3-(4-propan-2-yloxyphenyl)propanethioamide?
3-(4-propan-2-yloxyphenyl)propanethioamide has a molecular weight of 223.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxyphenyl)propanethioamide is sourced from PubChem (CID 83932816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).