ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate

C17H19ClN4O2S — CID 100564809

IUPACethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=S)N[C@@H](C)c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C17H19ClN4O2S/c1-4-24-15(23)14-9-19-16(20-11(14)3)22-17(25)21-10(2)12-5-7-13(18)8-6-12/h5-10H,4H2,1-3H3,(H2,19,20,21,22,25)/t10-/m0/s1
InChIKeyLIZADOKXZCLUJI-JTQLQIEISA-N
MW378.89 g/mol
LogP3.66
Rot. Bonds5

About ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate

ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate (PubChem CID 100564809) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate
PubChem CID100564809
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC Nameethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=S)N[C@@H](C)c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C17H19ClN4O2S/c1-4-24-15(23)14-9-19-16(20-11(14)3)22-17(25)21-10(2)12-5-7-13(18)8-6-12/h5-10H,4H2,1-3H3,(H2,19,20,21,22,25)/t10-/m0/s1
InChIKeyLIZADOKXZCLUJI-JTQLQIEISA-N
XLogP3.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate
CID 133203168
ethyl 4-methyl-2-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate
CID 100564365
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 92648544
ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297
ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate
CID 17121379
ethyl 4-methyl-2-(3-methylpentan-2-ylamino)pyrimidine-5-carboxylate
CID 83179670
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea
CID 100564008
ethyl 2-[(1-methoxy-3-methylbutan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83179837

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate (CID 100564809) is ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC(=S)N[C@@H](C)c2ccc(Cl)cc2)nc1C.
What is the InChIKey of ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate?
The InChIKey is LIZADOKXZCLUJI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c1-4-24-15(23)14-9-19-16(20-11(14)3)22-17(25)21-10(2)12-5-7-13(18)8-6-12/h5-10H,4H2,1-3H3,(H2,19,20,21,22,25)/t10-/m0/s1.
What are the key properties of ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 378.89 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 100564809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).