O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate

C15H16N4O4S — CID 141175980

IUPACO-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O4S/c1-4-23-15(24)11-8-16-9(2)17-14(11)18-12-6-5-10(22-3)7-13(12)19(20)21/h5-8H,4H2,1-3H3,(H,16,17,18)
InChIKeyBQJYDGCKYWFIPE-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.16
Rot. Bonds6

About O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate

O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate (PubChem CID 141175980) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate.

Molecular Properties

Compound NameO-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate
PubChem CID141175980
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC NameO-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O4S/c1-4-23-15(24)11-8-16-9(2)17-14(11)18-12-6-5-10(22-3)7-13(12)19(20)21/h5-8H,4H2,1-3H3,(H,16,17,18)
InChIKeyBQJYDGCKYWFIPE-UHFFFAOYSA-N
XLogP3.16
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4939886
O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate
CID 57361134
ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 67156451
ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 31661678
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
CID 17299742
4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 63280851
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
N-(4-methoxy-2-nitrophenyl)-2,7-dimethyl-1,8-naphthyridin-4-amine
CID 19258582
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152

Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate?
The IUPAC name of O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate (CID 141175980) is O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate.
What is the SMILES notation for O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate?
The canonical SMILES for O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate is CCOC(=S)c1cnc(C)nc1Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate?
The InChIKey is BQJYDGCKYWFIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-4-23-15(24)11-8-16-9(2)17-14(11)18-12-6-5-10(22-3)7-13(12)19(20)21/h5-8H,4H2,1-3H3,(H,16,17,18).
What are the key properties of O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate?
O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate has a molecular weight of 348.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate is sourced from PubChem (CID 141175980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).