2-phenylethylcarbamothioic S-acid

C9H11NOS — CID 11116669

IUPAC2-phenylethylcarbamothioic S-acid
SMILESO=C(S)NCCc1ccccc1
InChIInChI=1S/C9H11NOS/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12)
InChIKeyKEXRSSJEPZYAGS-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.87
Rot. Bonds3

About 2-phenylethylcarbamothioic S-acid

2-phenylethylcarbamothioic S-acid (PubChem CID 11116669) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-phenylethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-phenylethylcarbamothioic S-acid
PubChem CID11116669
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name2-phenylethylcarbamothioic S-acid
SMILESO=C(S)NCCc1ccccc1
InChIInChI=1S/C9H11NOS/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12)
InChIKeyKEXRSSJEPZYAGS-UHFFFAOYSA-N
XLogP1.87
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.87
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

2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858
2-(3-fluorophenyl)ethylcarbamothioic S-acid
CID 115170336
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid
CID 155166285
methyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 15006667
2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid
CID 115170240
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
2,2,2-trideuterio-N-(2-phenylethyl)acetamide
CID 16656655
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
phenyl N-(2-phenylethyl)carbamate
CID 12632743
1,1,3-tris(2-phenylethyl)urea
CID 123287811

Frequently Asked Questions

What is the IUPAC name of 2-phenylethylcarbamothioic S-acid?
The IUPAC name of 2-phenylethylcarbamothioic S-acid (CID 11116669) is 2-phenylethylcarbamothioic S-acid.
What is the SMILES notation for 2-phenylethylcarbamothioic S-acid?
The canonical SMILES for 2-phenylethylcarbamothioic S-acid is O=C(S)NCCc1ccccc1.
What is the InChIKey of 2-phenylethylcarbamothioic S-acid?
The InChIKey is KEXRSSJEPZYAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12).
What are the key properties of 2-phenylethylcarbamothioic S-acid?
2-phenylethylcarbamothioic S-acid has a molecular weight of 181.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethylcarbamothioic S-acid is sourced from PubChem (CID 11116669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).