N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide

C16H17N3O2S — CID 2289263

IUPACN-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide
SMILESCc1cccc(OCCNC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C16H17N3O2S/c1-12-4-2-6-14(10-12)21-9-8-18-16(22)19-15(20)13-5-3-7-17-11-13/h2-7,10-11H,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyFYHJPPHHIBKPHB-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.07
Rot. Bonds5

About N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide

N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide (PubChem CID 2289263) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide
PubChem CID2289263
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide
SMILESCc1cccc(OCCNC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C16H17N3O2S/c1-12-4-2-6-14(10-12)21-9-8-18-16(22)19-15(20)13-5-3-7-17-11-13/h2-7,10-11H,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyFYHJPPHHIBKPHB-UHFFFAOYSA-N
XLogP2.07
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide (CID 2289263) is N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide is Cc1cccc(OCCNC(=S)NC(=O)c2cccnc2)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide?
The InChIKey is FYHJPPHHIBKPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-12-4-2-6-14(10-12)21-9-8-18-16(22)19-15(20)13-5-3-7-17-11-13/h2-7,10-11H,8-9H2,1H3,(H2,18,19,20,22).
What are the key properties of N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide?
N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 2289263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).