4-(ethylamino)benzenecarbothioamide

C9H12N2S — CID 3008545

IUPAC4-(ethylamino)benzenecarbothioamide
SMILESCCNc1ccc(C(N)=S)cc1
InChIInChI=1S/C9H12N2S/c1-2-11-8-5-3-7(4-6-8)9(10)12/h3-6,11H,2H2,1H3,(H2,10,12)
InChIKeyWPPRYWUREBBZDG-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.75
Rot. Bonds3

About 4-(ethylamino)benzenecarbothioamide

4-(ethylamino)benzenecarbothioamide (PubChem CID 3008545) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 4-(ethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(ethylamino)benzenecarbothioamide
PubChem CID3008545
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name4-(ethylamino)benzenecarbothioamide
SMILESCCNc1ccc(C(N)=S)cc1
InChIInChI=1S/C9H12N2S/c1-2-11-8-5-3-7(4-6-8)9(10)12/h3-6,11H,2H2,1H3,(H2,10,12)
InChIKeyWPPRYWUREBBZDG-UHFFFAOYSA-N
XLogP1.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(ethylamino)benzenecarbothioamide?
The IUPAC name of 4-(ethylamino)benzenecarbothioamide (CID 3008545) is 4-(ethylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(ethylamino)benzenecarbothioamide?
The canonical SMILES for 4-(ethylamino)benzenecarbothioamide is CCNc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(ethylamino)benzenecarbothioamide?
The InChIKey is WPPRYWUREBBZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-2-11-8-5-3-7(4-6-8)9(10)12/h3-6,11H,2H2,1H3,(H2,10,12).
What are the key properties of 4-(ethylamino)benzenecarbothioamide?
4-(ethylamino)benzenecarbothioamide has a molecular weight of 180.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)benzenecarbothioamide is sourced from PubChem (CID 3008545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).