N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide

C16H16ClN3O2S — CID 2277046

IUPACN-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C16H16ClN3O2S/c17-14-5-3-12(4-6-14)11-22-9-8-19-16(23)20-15(21)13-2-1-7-18-10-13/h1-7,10H,8-9,11H2,(H2,19,20,21,23)
InChIKeyVRQYVIRCOYTWOQ-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.56
Rot. Bonds6

About N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide

N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide (PubChem CID 2277046) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide
PubChem CID2277046
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC NameN-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C16H16ClN3O2S/c17-14-5-3-12(4-6-14)11-22-9-8-19-16(23)20-15(21)13-2-1-7-18-10-13/h1-7,10H,8-9,11H2,(H2,19,20,21,23)
InChIKeyVRQYVIRCOYTWOQ-UHFFFAOYSA-N
XLogP2.56
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.56
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-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide (CID 2277046) is N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cccnc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide?
The InChIKey is VRQYVIRCOYTWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-14-5-3-12(4-6-14)11-22-9-8-19-16(23)20-15(21)13-2-1-7-18-10-13/h1-7,10H,8-9,11H2,(H2,19,20,21,23).
What are the key properties of N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide?
N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide has a molecular weight of 349.84 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 2277046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).