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

C20H17ClN4O2S — CID 71462099

IUPAC4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)ccn1
InChIInChI=1S/C20H17ClN4O2S/c1-22-19(26)18-12-17(9-10-23-18)27-16-4-2-3-15(11-16)25-20(28)24-14-7-5-13(21)6-8-14/h2-12H,1H3,(H,22,26)(H2,24,25,28)
InChIKeyQOPMRMWRRJOWQO-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.70
Rot. Bonds5

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

4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 71462099) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID71462099
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)ccn1
InChIInChI=1S/C20H17ClN4O2S/c1-22-19(26)18-12-17(9-10-23-18)27-16-4-2-3-15(11-16)25-20(28)24-14-7-5-13(21)6-8-14/h2-12H,1H3,(H,22,26)(H2,24,25,28)
InChIKeyQOPMRMWRRJOWQO-UHFFFAOYSA-N
XLogP4.70
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.70
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-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 71462099) is 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)ccn1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is QOPMRMWRRJOWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-22-19(26)18-12-17(9-10-23-18)27-16-4-2-3-15(11-16)25-20(28)24-14-7-5-13(21)6-8-14/h2-12H,1H3,(H,22,26)(H2,24,25,28).
What are the key properties of 4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.70, 5 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-methylpyridine-2-carboxamide is sourced from PubChem (CID 71462099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).