N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide

C17H19N3O2S — CID 2939261

IUPACN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C17H19N3O2S/c1-3-11(2)12-6-7-15(21)14(9-12)19-17(23)20-16(22)13-5-4-8-18-10-13/h4-11,21H,3H2,1-2H3,(H2,19,20,22,23)
InChIKeyKQZAADVIPYEAPV-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.43
Rot. Bonds4

About N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide

N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 2939261) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID2939261
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C17H19N3O2S/c1-3-11(2)12-6-7-15(21)14(9-12)19-17(23)20-16(22)13-5-4-8-18-10-13/h4-11,21H,3H2,1-2H3,(H2,19,20,22,23)
InChIKeyKQZAADVIPYEAPV-UHFFFAOYSA-N
XLogP3.43
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide (CID 2939261) is N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide is CCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1.
What is the InChIKey of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is KQZAADVIPYEAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-3-11(2)12-6-7-15(21)14(9-12)19-17(23)20-16(22)13-5-4-8-18-10-13/h4-11,21H,3H2,1-2H3,(H2,19,20,22,23).
What are the key properties of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide?
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 329.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 2939261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).