O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate

C14H14ClN3OS — CID 57361134

IUPACO-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3OS/c1-3-19-14(20)12-8-16-9(2)17-13(12)18-11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3,(H,16,17,18)
InChIKeyFPNCKZQSWSBSFV-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.89
Rot. Bonds4

About O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate

O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate (PubChem CID 57361134) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate.

Molecular Properties

Compound NameO-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate
PubChem CID57361134
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC NameO-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3OS/c1-3-19-14(20)12-8-16-9(2)17-13(12)18-11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3,(H,16,17,18)
InChIKeyFPNCKZQSWSBSFV-UHFFFAOYSA-N
XLogP3.89
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate
CID 141044014
O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate
CID 141175980
O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate
CID 141073188
ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate
CID 108775541
4-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19148675
methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate
CID 114214008
O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate
CID 110182254
ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163491
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,5,6-triamine
CID 19135249
4-N-(4-chlorophenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80761361
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625

Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate?
The IUPAC name of O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate (CID 57361134) is O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate.
What is the SMILES notation for O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate?
The canonical SMILES for O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate is CCOC(=S)c1cnc(C)nc1Nc1ccc(Cl)cc1.
What is the InChIKey of O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate?
The InChIKey is FPNCKZQSWSBSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-3-19-14(20)12-8-16-9(2)17-13(12)18-11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3,(H,16,17,18).
What are the key properties of O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate?
O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate has a molecular weight of 307.81 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate is sourced from PubChem (CID 57361134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).