2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid

C13H19NOS — CID 115170240

IUPAC2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid
SMILESCC(C)Cc1ccc(CCNC(=O)S)cc1
InChIInChI=1S/C13H19NOS/c1-10(2)9-12-5-3-11(4-6-12)7-8-14-13(15)16/h3-6,10H,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyRMDAAAYPLQKPKB-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.07
Rot. Bonds5

About 2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid

2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid (PubChem CID 115170240) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid
PubChem CID115170240
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid
SMILESCC(C)Cc1ccc(CCNC(=O)S)cc1
InChIInChI=1S/C13H19NOS/c1-10(2)9-12-5-3-11(4-6-12)7-8-14-13(15)16/h3-6,10H,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyRMDAAAYPLQKPKB-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-[4-(2-methylpropyl)phenyl]ethyl]propanamide
CID 115162612
2-phenylethylcarbamothioic S-acid
CID 11116669
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-phenylethyl)propanamide
CID 1228331
[4-(2-methylpropyl)phenyl]carbamothioic S-acid
CID 115169658
1-[2-[4-(2-methylpropyl)phenyl]ethylamino]propan-2-one
CID 115234971
[2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol
CID 115228211
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate
CID 8538238
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
2-[4-(2-methylpropyl)phenyl]-N-propylacetamide
CID 78814444
3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
CID 85049753
N-(3-hydroxybutyl)-2-[4-(2-methylpropyl)phenyl]acetamide
CID 111428861

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid (CID 115170240) is 2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid is CC(C)Cc1ccc(CCNC(=O)S)cc1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid?
The InChIKey is RMDAAAYPLQKPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(2)9-12-5-3-11(4-6-12)7-8-14-13(15)16/h3-6,10H,7-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid?
2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid has a molecular weight of 237.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid is sourced from PubChem (CID 115170240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).