4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide

C22H19FN4O3S — CID 87651103

IUPAC4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)Cc2ccc(F)cc2)ccc1Oc1ccnc(C(N)=O)c1
InChIInChI=1S/C22H19FN4O3S/c1-13-10-16(6-7-19(13)30-17-8-9-25-18(12-17)21(24)29)26-22(31)27-20(28)11-14-2-4-15(23)5-3-14/h2-10,12H,11H2,1H3,(H2,24,29)(H2,26,27,28,31)
InChIKeyGXCXAWWTMNRWQC-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.48
Rot. Bonds6

About 4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide

4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide (PubChem CID 87651103) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide
PubChem CID87651103
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)Cc2ccc(F)cc2)ccc1Oc1ccnc(C(N)=O)c1
InChIInChI=1S/C22H19FN4O3S/c1-13-10-16(6-7-19(13)30-17-8-9-25-18(12-17)21(24)29)26-22(31)27-20(28)11-14-2-4-15(23)5-3-14/h2-10,12H,11H2,1H3,(H2,24,29)(H2,26,27,28,31)
InChIKeyGXCXAWWTMNRWQC-UHFFFAOYSA-N
XLogP3.48
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-fluoro-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 11684236
3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid
CID 141149507
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59011630
N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 11553844
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
4-[4-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxamide
CID 142886642
N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 11597707
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59791935
N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen
CID 143455164
[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate
CID 88542187
N-methyl-4-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 142963034
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide
CID 87654266

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide (CID 87651103) is 4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide is Cc1cc(NC(=S)NC(=O)Cc2ccc(F)cc2)ccc1Oc1ccnc(C(N)=O)c1.
What is the InChIKey of 4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide?
The InChIKey is GXCXAWWTMNRWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-13-10-16(6-7-19(13)30-17-8-9-25-18(12-17)21(24)29)26-22(31)27-20(28)11-14-2-4-15(23)5-3-14/h2-10,12H,11H2,1H3,(H2,24,29)(H2,26,27,28,31).
What are the key properties of 4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide?
4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 87651103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).