2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide

C14H15FN4S — CID 107547388

IUPAC2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide
SMILESCC(Cc1ccc(F)cc1)Nc1nccc(C(N)=S)n1
InChIInChI=1S/C14H15FN4S/c1-9(8-10-2-4-11(15)5-3-10)18-14-17-7-6-12(19-14)13(16)20/h2-7,9H,8H2,1H3,(H2,16,20)(H,17,18,19)
InChIKeyPCAYSVZVSGZQLH-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.29
Rot. Bonds5

About 2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide

2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide (PubChem CID 107547388) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide
PubChem CID107547388
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide
SMILESCC(Cc1ccc(F)cc1)Nc1nccc(C(N)=S)n1
InChIInChI=1S/C14H15FN4S/c1-9(8-10-2-4-11(15)5-3-10)18-14-17-7-6-12(19-14)13(16)20/h2-7,9H,8H2,1H3,(H2,16,20)(H,17,18,19)
InChIKeyPCAYSVZVSGZQLH-UHFFFAOYSA-N
XLogP2.29
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546230
2-(4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546384
2-N-[1-(4-fluorophenyl)propan-2-yl]-1,3,5-triazine-2,4-diamine
CID 112746204
2-[1-(4-fluorophenyl)propan-2-ylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553885
4-[1-(4-fluorophenyl)propan-2-ylamino]pyridine-2-carboxylic acid
CID 63009703
N-[1-(4-fluorophenyl)propan-2-yl]-4,6-dimethoxypyrimidin-2-amine
CID 115355112
6-chloro-2-N-[1-(4-fluorophenyl)propan-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80824246
2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide
CID 107547985
N-[1-(4-fluorophenyl)propan-2-yl]pyridazin-3-amine
CID 62995551
2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide
CID 107547204
2-[2-(4-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546276
2-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylpyridin-3-amine
CID 114830017

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide (CID 107547388) is 2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide is CC(Cc1ccc(F)cc1)Nc1nccc(C(N)=S)n1.
What is the InChIKey of 2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide?
The InChIKey is PCAYSVZVSGZQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c1-9(8-10-2-4-11(15)5-3-10)18-14-17-7-6-12(19-14)13(16)20/h2-7,9H,8H2,1H3,(H2,16,20)(H,17,18,19).
What are the key properties of 2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide?
2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide has a molecular weight of 290.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).