2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid

C13H19NO2S — CID 115170285

IUPAC2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid
SMILESCOc1cc(C(C)C)ccc1CCNC(=O)S
InChIInChI=1S/C13H19NO2S/c1-9(2)11-5-4-10(12(8-11)16-3)6-7-14-13(15)17/h4-5,8-9H,6-7H2,1-3H3,(H2,14,15,17)
InChIKeyHIJGPFVFJTUUHK-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.00
Rot. Bonds5

About 2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid

2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid (PubChem CID 115170285) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid
PubChem CID115170285
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid
SMILESCOc1cc(C(C)C)ccc1CCNC(=O)S
InChIInChI=1S/C13H19NO2S/c1-9(2)11-5-4-10(12(8-11)16-3)6-7-14-13(15)17/h4-5,8-9H,6-7H2,1-3H3,(H2,14,15,17)
InChIKeyHIJGPFVFJTUUHK-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194650
2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile
CID 115131233
2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 82492357
1-[2-(dimethylsulfamoylamino)ethyl]-2-methoxy-4-propan-2-ylbenzene
CID 110789543
N-[2-(2-methoxy-4-propan-2-ylphenyl)ethyl]propane-1-sulfonamide
CID 110789542
2-amino-N-[(2-methoxy-4-propan-2-ylphenyl)methyl]propanamide
CID 115152376
ethane;1-ethyl-2-methoxy-4-propan-2-ylbenzene
CID 166091157
ethyl N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamate
CID 110782911
1-[(2-methoxy-4-propan-2-ylphenyl)methylamino]propan-2-one
CID 115234731
2-(2-methoxy-4-propan-2-ylphenyl)-N-prop-2-enylacetamide
CID 110769385
1-[2-(2-methoxy-4-propan-2-ylphenyl)ethyl-methylamino]propan-2-one
CID 115235168
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 110408765

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid?
The IUPAC name of 2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid (CID 115170285) is 2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid.
What is the SMILES notation for 2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid?
The canonical SMILES for 2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid is COc1cc(C(C)C)ccc1CCNC(=O)S.
What is the InChIKey of 2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid?
The InChIKey is HIJGPFVFJTUUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9(2)11-5-4-10(12(8-11)16-3)6-7-14-13(15)17/h4-5,8-9H,6-7H2,1-3H3,(H2,14,15,17).
What are the key properties of 2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid?
2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid has a molecular weight of 253.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid is sourced from PubChem (CID 115170285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).