1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea

C14H15FN4OS — CID 2327922

IUPAC1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
SMILESCn1cccc1CC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H15FN4OS/c1-19-8-2-3-12(19)9-13(20)17-18-14(21)16-11-6-4-10(15)5-7-11/h2-8H,9H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyLUIZTXUDBWZDNA-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.72
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea

1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea (PubChem CID 2327922) has the molecular formula C14H15FN4OS and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
PubChem CID2327922
Molecular FormulaC14H15FN4OS
Molecular Weight306.37 g/mol
Exact Mass306.10
IUPAC Name1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
SMILESCn1cccc1CC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H15FN4OS/c1-19-8-2-3-12(19)9-13(20)17-18-14(21)16-11-6-4-10(15)5-7-11/h2-8H,9H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyLUIZTXUDBWZDNA-UHFFFAOYSA-N
XLogP1.72
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-Dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
CID 2325818
4-fluoro-N-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioyl]benzamide
CID 2328136
1-(2-Fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]urea
CID 4825620
1-(3-Chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]urea
CID 2321543
1-(4-Chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]urea
CID 2321545
1-(4-Fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]urea
CID 2321546
1-(4-Chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
CID 2327841
1-(2-Chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
CID 2327853
2-(1-methyl-1H-pyrrol-2-yl)acetohydrazide
CID 1987748
1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea
CID 2741390
N-Phenyl-2-(pyridine-2-carbonyl)hydrazine-1-carbothioamide
CID 5380527
4-(2-Fluorophenyl)-1-(pyridin-2-yl)carbonylthiosemicarbazide
CID 9468659

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea (CID 2327922) is 1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea is Cn1cccc1CC(=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The InChIKey is LUIZTXUDBWZDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4OS/c1-19-8-2-3-12(19)9-13(20)17-18-14(21)16-11-6-4-10(15)5-7-11/h2-8H,9H2,1H3,(H,17,20)(H2,16,18,21).
What are the key properties of 1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea has a molecular weight of 306.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea is sourced from PubChem (CID 2327922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).