4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide

C22H21ClN4O2S — CID 71456718

IUPAC4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)NC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)ccn1
InChIInChI=1S/C22H21ClN4O2S/c1-14(2)25-21(28)20-13-19(10-11-24-20)29-18-5-3-4-17(12-18)27-22(30)26-16-8-6-15(23)7-9-16/h3-14H,1-2H3,(H,25,28)(H2,26,27,30)
InChIKeyMWJMIPOLXGKMMN-UHFFFAOYSA-N
MW440.96 g/mol
LogP5.47
Rot. Bonds6

About 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide

4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide (PubChem CID 71456718) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide
PubChem CID71456718
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)NC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)ccn1
InChIInChI=1S/C22H21ClN4O2S/c1-14(2)25-21(28)20-13-19(10-11-24-20)29-18-5-3-4-17(12-18)27-22(30)26-16-8-6-15(23)7-9-16/h3-14H,1-2H3,(H,25,28)(H2,26,27,30)
InChIKeyMWJMIPOLXGKMMN-UHFFFAOYSA-N
XLogP5.47
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.96
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide (CID 71456718) is 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide is CC(C)NC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)ccn1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide?
The InChIKey is MWJMIPOLXGKMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-14(2)25-21(28)20-13-19(10-11-24-20)29-18-5-3-4-17(12-18)27-22(30)26-16-8-6-15(23)7-9-16/h3-14H,1-2H3,(H,25,28)(H2,26,27,30).
What are the key properties of 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide?
4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide has a molecular weight of 440.96 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 71456718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).