N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

C22H18FN5OS — CID 11597707

IUPACN-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESNc1nccc2c1ccn2-c1ccc(NC(=S)NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN5OS/c23-15-3-1-14(2-4-15)13-20(29)27-22(30)26-16-5-7-17(8-6-16)28-12-10-18-19(28)9-11-25-21(18)24/h1-12H,13H2,(H2,24,25)(H2,26,27,29,30)
InChIKeyCBHHTLYITPTHCW-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.80
Rot. Bonds4

About N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 11597707) has the molecular formula C22H18FN5OS and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
PubChem CID11597707
Molecular FormulaC22H18FN5OS
Molecular Weight419.49 g/mol
Exact Mass419.12
IUPAC NameN-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESNc1nccc2c1ccn2-c1ccc(NC(=S)NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN5OS/c23-15-3-1-14(2-4-15)13-20(29)27-22(30)26-16-5-7-17(8-6-16)28-12-10-18-19(28)9-11-25-21(18)24/h1-12H,13H2,(H2,24,25)(H2,26,27,29,30)
InChIKeyCBHHTLYITPTHCW-UHFFFAOYSA-N
XLogP3.80
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.80
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

4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide
CID 87651103
N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 53375899
2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide
CID 54788250
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59011630
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 11553844
N-(4-fluorophenyl)-2-pyridin-4-ylacetamide
CID 110697317
2-(4-fluorophenyl)-N-[4-(3-methylpyrazol-1-yl)phenyl]acetamide
CID 35533172
N-[(4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 916513
4-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 916512
2-(4-fluorophenoxy)-N-(4-pyrazol-1-ylphenyl)acetamide
CID 38416896
methyl 2-[4-[[1-(4-fluorophenyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]acetate
CID 175641008

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 11597707) is N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is Nc1nccc2c1ccn2-c1ccc(NC(=S)NC(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is CBHHTLYITPTHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5OS/c23-15-3-1-14(2-4-15)13-20(29)27-22(30)26-16-5-7-17(8-6-16)28-12-10-18-19(28)9-11-25-21(18)24/h1-12H,13H2,(H2,24,25)(H2,26,27,29,30).
What are the key properties of N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 419.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 11597707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).