(3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate

C14H13F3N4O2S — CID 135530402

IUPAC(3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate
SMILESCOc1cccc(CSC(N)=Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C14H13F3N4O2S/c1-23-9-4-2-3-8(5-9)7-24-12(18)21-13-19-10(14(15,16)17)6-11(22)20-13/h2-6H,7H2,1H3,(H3,18,19,20,21,22)
InChIKeyRRFUSMZUFCNVCA-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.68
Rot. Bonds4

About (3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate

(3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate (PubChem CID 135530402) has the molecular formula C14H13F3N4O2S and a molecular weight of 358.35 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate
PubChem CID135530402
Molecular FormulaC14H13F3N4O2S
Molecular Weight358.35 g/mol
Exact Mass358.07
IUPAC Name(3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate
SMILESCOc1cccc(CSC(N)=Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C14H13F3N4O2S/c1-23-9-4-2-3-8(5-9)7-24-12(18)21-13-19-10(14(15,16)17)6-11(22)20-13/h2-6H,7H2,1H3,(H3,18,19,20,21,22)
InChIKeyRRFUSMZUFCNVCA-UHFFFAOYSA-N
XLogP2.68
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741360
4-amino-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135463640
1-(3-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135513481
4-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462139
2-[(3-methoxyphenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136687143
4-hydroxy-6-[(3-methoxyphenyl)methyl]-1H-pyridin-2-one
CID 118471216
4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802817
6-[(3-methoxyphenyl)methoxy]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773577
2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776447
2-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797551
2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741416
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate?
The IUPAC name of (3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate (CID 135530402) is (3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate.
What is the SMILES notation for (3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate?
The canonical SMILES for (3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate is COc1cccc(CSC(N)=Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate?
The InChIKey is RRFUSMZUFCNVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2S/c1-23-9-4-2-3-8(5-9)7-24-12(18)21-13-19-10(14(15,16)17)6-11(22)20-13/h2-6H,7H2,1H3,(H3,18,19,20,21,22).
What are the key properties of (3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate?
(3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate has a molecular weight of 358.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidothioate is sourced from PubChem (CID 135530402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).