2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide

C16H18N2OS — CID 107735498

IUPAC2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide
SMILESCCN(c1cccc(O)c1)c1cc(C)ccc1C(N)=S
InChIInChI=1S/C16H18N2OS/c1-3-18(12-5-4-6-13(19)10-12)15-9-11(2)7-8-14(15)16(17)20/h4-10,19H,3H2,1-2H3,(H2,17,20)
InChIKeyWYYJAVSLDAYENQ-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.49
Rot. Bonds4

About 2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide

2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide (PubChem CID 107735498) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide
PubChem CID107735498
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide
SMILESCCN(c1cccc(O)c1)c1cc(C)ccc1C(N)=S
InChIInChI=1S/C16H18N2OS/c1-3-18(12-5-4-6-13(19)10-12)15-9-11(2)7-8-14(15)16(17)20/h4-10,19H,3H2,1-2H3,(H2,17,20)
InChIKeyWYYJAVSLDAYENQ-UHFFFAOYSA-N
XLogP3.49
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide?
The IUPAC name of 2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide (CID 107735498) is 2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide is CCN(c1cccc(O)c1)c1cc(C)ccc1C(N)=S.
What is the InChIKey of 2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide?
The InChIKey is WYYJAVSLDAYENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-3-18(12-5-4-6-13(19)10-12)15-9-11(2)7-8-14(15)16(17)20/h4-10,19H,3H2,1-2H3,(H2,17,20).
What are the key properties of 2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide?
2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 107735498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).