[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea

C6H5F3N4OS — CID 135494826

IUPAC[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea
SMILESNC(=S)Nc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C6H5F3N4OS/c7-6(8,9)2-1-3(14)12-5(11-2)13-4(10)15/h1H,(H4,10,11,12,13,14,15)
InChIKeyDILVOMGDPCQKPO-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.44
Rot. Bonds1

About [6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea

[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea (PubChem CID 135494826) has the molecular formula C6H5F3N4OS and a molecular weight of 238.19 g/mol. Its IUPAC name is [6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea
PubChem CID135494826
Molecular FormulaC6H5F3N4OS
Molecular Weight238.19 g/mol
Exact Mass238.01
IUPAC Name[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea
SMILESNC(=S)Nc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C6H5F3N4OS/c7-6(8,9)2-1-3(14)12-5(11-2)13-4(10)15/h1H,(H4,10,11,12,13,14,15)
InChIKeyDILVOMGDPCQKPO-UHFFFAOYSA-N
XLogP0.44
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Trifluoromethyl-2-thiouracil
CID 1239796
2-Amino-4-hydroxy-6-trifluoromethylpyrimidine
CID 135418580
Urea, (1,4-dihydro-4-oxo-6-(trifluoromethyl)-2-pyrimidinyl)-
CID 135446460
2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
CID 136501118
6-(Difluoromethyl)-4-hydroxypyrimidine-2(1H)-thione
CID 22086189
2-Amino-6-(difluoromethyl)pyrimidin-4-ol
CID 136176622
N-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-2-sulfanylacetamide
CID 136443021
[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]cyanamide
CID 136329068
N-(4-Methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thiourea
CID 135637172

Frequently Asked Questions

What is the IUPAC name of [6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea?
The IUPAC name of [6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea (CID 135494826) is [6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea.
What is the SMILES notation for [6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea?
The canonical SMILES for [6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea is NC(=S)Nc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of [6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea?
The InChIKey is DILVOMGDPCQKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4OS/c7-6(8,9)2-1-3(14)12-5(11-2)13-4(10)15/h1H,(H4,10,11,12,13,14,15).
What are the key properties of [6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea?
[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea has a molecular weight of 238.19 g/mol, XLogP of 0.44, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thiourea is sourced from PubChem (CID 135494826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).