[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid

C19H15FN4O3S — CID 91053108

IUPAC[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid
SMILESNc1cc(C(=O)Nc2cncc(F)c2)ccc1Sc1ccc(NC(=O)O)cc1
InChIInChI=1S/C19H15FN4O3S/c20-12-8-14(10-22-9-12)23-18(25)11-1-6-17(16(21)7-11)28-15-4-2-13(3-5-15)24-19(26)27/h1-10,24H,21H2,(H,23,25)(H,26,27)
InChIKeyJMPOSOJGIXJPGN-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.30
Rot. Bonds5

About [4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid

[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid (PubChem CID 91053108) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is [4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid
PubChem CID91053108
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid
SMILESNc1cc(C(=O)Nc2cncc(F)c2)ccc1Sc1ccc(NC(=O)O)cc1
InChIInChI=1S/C19H15FN4O3S/c20-12-8-14(10-22-9-12)23-18(25)11-1-6-17(16(21)7-11)28-15-4-2-13(3-5-15)24-19(26)27/h1-10,24H,21H2,(H,23,25)(H,26,27)
InChIKeyJMPOSOJGIXJPGN-UHFFFAOYSA-N
XLogP4.30
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
CID 67041003
[4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid
CID 141181398
4-amino-3-chloro-N-(5-fluoro-3-pyridinyl)benzamide
CID 114254070
N-(5-fluoro-3-pyridinyl)-4-(methylamino)benzamide
CID 114253893
9H-fluoren-9-ylmethyl N-[4-[4-[(5-fluoro-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
CID 67040786
4-acetamido-N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]benzamide
CID 67040240
N-(4-amino-3-fluorophenyl)-5-fluoropyridine-3-carboxamide
CID 104785444
3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-4-methylbenzamide
CID 43699005
4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide
CID 162701118
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
5-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-3-carboxamide
CID 104786337
3-chloro-N-(5-fluoro-3-pyridinyl)benzamide
CID 110872324

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid?
The IUPAC name of [4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid (CID 91053108) is [4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid.
What is the SMILES notation for [4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid?
The canonical SMILES for [4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid is Nc1cc(C(=O)Nc2cncc(F)c2)ccc1Sc1ccc(NC(=O)O)cc1.
What is the InChIKey of [4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid?
The InChIKey is JMPOSOJGIXJPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c20-12-8-14(10-22-9-12)23-18(25)11-1-6-17(16(21)7-11)28-15-4-2-13(3-5-15)24-19(26)27/h1-10,24H,21H2,(H,23,25)(H,26,27).
What are the key properties of [4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid?
[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid has a molecular weight of 398.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid is sourced from PubChem (CID 91053108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).