methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C12H18N2O2S — CID 24694033

IUPACmethyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCC(CC)c1nc(=S)c(C(=O)OC)c(C)[nH]1
InChIInChI=1S/C12H18N2O2S/c1-5-8(6-2)10-13-7(3)9(11(17)14-10)12(15)16-4/h8H,5-6H2,1-4H3,(H,13,14,17)
InChIKeyFWDFWOZULDNQSB-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.14
Rot. Bonds4

About methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 24694033) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID24694033
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Namemethyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCC(CC)c1nc(=S)c(C(=O)OC)c(C)[nH]1
InChIInChI=1S/C12H18N2O2S/c1-5-8(6-2)10-13-7(3)9(11(17)14-10)12(15)16-4/h8H,5-6H2,1-4H3,(H,13,14,17)
InChIKeyFWDFWOZULDNQSB-UHFFFAOYSA-N
XLogP3.14
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24702254
methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 28556320
methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 62367431
methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 29270056
methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24701656
methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate
CID 114031119
methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 81330245
methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 107939232
methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 61406657
methyl 2-(2-chloro-3-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 81454169
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135549424

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 24694033) is methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is CCC(CC)c1nc(=S)c(C(=O)OC)c(C)[nH]1.
What is the InChIKey of methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is FWDFWOZULDNQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-5-8(6-2)10-13-7(3)9(11(17)14-10)12(15)16-4/h8H,5-6H2,1-4H3,(H,13,14,17).
What are the key properties of methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24694033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).