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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Related Compounds

O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate
CID 57361134
4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde
CID 86589545
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
4-[(4-ethoxycyclohexyl)amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 71236629
N-cyclohexyl-2,5-dimethylpyrimidin-4-amine
CID 155572636
O-ethyl 4-(4-methoxy-2-nitroanilino)-2-methylpyrimidine-5-carbothioate
CID 141175980
2-[(4-ethoxycyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 66576009
ethyl 2-(cyclopropylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972850
2-[(4-ethylcyclohexyl)amino]-6-methylpyridine-3-carbothioamide
CID 63518548
4-[(3,5-dimethylcyclohexyl)amino]-2-methylpyrimidine-5-carboxylic acid
CID 114214465
4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide
CID 112755520
4-[(4-aminocyclohexyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 66576316

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).