N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide

C16H17N3O2S — CID 889369

IUPACN-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C16H17N3O2S/c1-10(2)11-5-6-14(20)13(8-11)18-16(22)19-15(21)12-4-3-7-17-9-12/h3-10,20H,1-2H3,(H2,18,19,21,22)
InChIKeyGOMXOOBWXAXNNW-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.04
Rot. Bonds3

About N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide

N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 889369) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID889369
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C16H17N3O2S/c1-10(2)11-5-6-14(20)13(8-11)18-16(22)19-15(21)12-4-3-7-17-9-12/h3-10,20H,1-2H3,(H2,18,19,21,22)
InChIKeyGOMXOOBWXAXNNW-UHFFFAOYSA-N
XLogP3.04
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.04
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-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide (CID 889369) is N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide is CC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1.
What is the InChIKey of N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is GOMXOOBWXAXNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10(2)11-5-6-14(20)13(8-11)18-16(22)19-15(21)12-4-3-7-17-9-12/h3-10,20H,1-2H3,(H2,18,19,21,22).
What are the key properties of N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide?
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 889369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).