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

C11H15N3OS — CID 141044014

IUPACO-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1NC1CC1
InChIInChI=1S/C11H15N3OS/c1-3-15-11(16)9-6-12-7(2)13-10(9)14-8-4-5-8/h6,8H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyQUFIIVOXQYKCLY-UHFFFAOYSA-N
MW237.33 g/mol
LogP2.07
Rot. Bonds4

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

O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate (PubChem CID 141044014) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate.

Molecular Properties

Compound NameO-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate
PubChem CID141044014
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC NameO-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1NC1CC1
InChIInChI=1S/C11H15N3OS/c1-3-15-11(16)9-6-12-7(2)13-10(9)14-8-4-5-8/h6,8H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyQUFIIVOXQYKCLY-UHFFFAOYSA-N
XLogP2.07
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate?
The IUPAC name of O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate (CID 141044014) is O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate.
What is the SMILES notation for O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate?
The canonical SMILES for O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate is CCOC(=S)c1cnc(C)nc1NC1CC1.
What is the InChIKey of O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate?
The InChIKey is QUFIIVOXQYKCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-3-15-11(16)9-6-12-7(2)13-10(9)14-8-4-5-8/h6,8H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate?
O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate has a molecular weight of 237.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate is sourced from PubChem (CID 141044014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).