S-carbamothioyl 4-ethylbenzenecarbothioate

C10H11NOS2 — CID 175301252

IUPACS-carbamothioyl 4-ethylbenzenecarbothioate
SMILESCCc1ccc(C(=O)SC(N)=S)cc1
InChIInChI=1S/C10H11NOS2/c1-2-7-3-5-8(6-4-7)9(12)14-10(11)13/h3-6H,2H2,1H3,(H2,11,13)
InChIKeyMDINEGPGXGPOEJ-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.37
Rot. Bonds2

About S-carbamothioyl 4-ethylbenzenecarbothioate

S-carbamothioyl 4-ethylbenzenecarbothioate (PubChem CID 175301252) has the molecular formula C10H11NOS2 and a molecular weight of 225.34 g/mol. Its IUPAC name is S-carbamothioyl 4-ethylbenzenecarbothioate.

Molecular Properties

Compound NameS-carbamothioyl 4-ethylbenzenecarbothioate
PubChem CID175301252
Molecular FormulaC10H11NOS2
Molecular Weight225.34 g/mol
Exact Mass225.03
IUPAC NameS-carbamothioyl 4-ethylbenzenecarbothioate
SMILESCCc1ccc(C(=O)SC(N)=S)cc1
InChIInChI=1S/C10H11NOS2/c1-2-7-3-5-8(6-4-7)9(12)14-10(11)13/h3-6H,2H2,1H3,(H2,11,13)
InChIKeyMDINEGPGXGPOEJ-UHFFFAOYSA-N
XLogP2.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-fluoro 4-ethylbenzenecarbothioate
CID 143241500
4-(4-ethylphenyl)benzamide
CID 53425878
(Z)-but-2-ene;4-ethylbenzamide
CID 143666599
1-(4-ethylphenyl)ethanone;propanamide
CID 142891370
N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide
CID 62668181
4-ethylbenzoyl iodide
CID 89147367
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate
CID 23622353
potassium 4-ethylbenzoate
CID 23708087
barium(2+);bis(4-ethylbenzoate)
CID 101299929
ethane;1-(4-ethylphenyl)ethenamine
CID 143067689
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715

Frequently Asked Questions

What is the IUPAC name of S-carbamothioyl 4-ethylbenzenecarbothioate?
The IUPAC name of S-carbamothioyl 4-ethylbenzenecarbothioate (CID 175301252) is S-carbamothioyl 4-ethylbenzenecarbothioate.
What is the SMILES notation for S-carbamothioyl 4-ethylbenzenecarbothioate?
The canonical SMILES for S-carbamothioyl 4-ethylbenzenecarbothioate is CCc1ccc(C(=O)SC(N)=S)cc1.
What is the InChIKey of S-carbamothioyl 4-ethylbenzenecarbothioate?
The InChIKey is MDINEGPGXGPOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS2/c1-2-7-3-5-8(6-4-7)9(12)14-10(11)13/h3-6H,2H2,1H3,(H2,11,13).
What are the key properties of S-carbamothioyl 4-ethylbenzenecarbothioate?
S-carbamothioyl 4-ethylbenzenecarbothioate has a molecular weight of 225.34 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-carbamothioyl 4-ethylbenzenecarbothioate is sourced from PubChem (CID 175301252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).