4-ethylbenzenecarbothioamide

C9H11NS — CID 2525970

IUPAC4-ethylbenzenecarbothioamide
SMILESCCc1ccc(C(N)=S)cc1
InChIInChI=1S/C9H11NS/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
InChIKeyYWXLHZFMEVVUGY-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.88
Rot. Bonds2

About 4-ethylbenzenecarbothioamide

4-ethylbenzenecarbothioamide (PubChem CID 2525970) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 4-ethylbenzenecarbothioamide.

Molecular Properties

Compound Name4-ethylbenzenecarbothioamide
PubChem CID2525970
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name4-ethylbenzenecarbothioamide
SMILESCCc1ccc(C(N)=S)cc1
InChIInChI=1S/C9H11NS/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
InChIKeyYWXLHZFMEVVUGY-UHFFFAOYSA-N
XLogP1.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzenecarbothioamide?
The IUPAC name of 4-ethylbenzenecarbothioamide (CID 2525970) is 4-ethylbenzenecarbothioamide.
What is the SMILES notation for 4-ethylbenzenecarbothioamide?
The canonical SMILES for 4-ethylbenzenecarbothioamide is CCc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-ethylbenzenecarbothioamide?
The InChIKey is YWXLHZFMEVVUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H2,10,11).
What are the key properties of 4-ethylbenzenecarbothioamide?
4-ethylbenzenecarbothioamide has a molecular weight of 165.26 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzenecarbothioamide is sourced from PubChem (CID 2525970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).