methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate

C10H9N3O2S2 — CID 114031119

IUPACmethyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2cncs2)nc1=S
InChIInChI=1S/C10H9N3O2S2/c1-5-7(10(14)15-2)9(16)13-8(12-5)6-3-11-4-17-6/h3-4H,1-2H3,(H,12,13,16)
InChIKeyBMQJTUGQCOYUNP-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.36
Rot. Bonds2

About methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate

methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate (PubChem CID 114031119) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate
PubChem CID114031119
Molecular FormulaC10H9N3O2S2
Molecular Weight267.33 g/mol
Exact Mass267.01
IUPAC Namemethyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2cncs2)nc1=S
InChIInChI=1S/C10H9N3O2S2/c1-5-7(10(14)15-2)9(16)13-8(12-5)6-3-11-4-17-6/h3-4H,1-2H3,(H,12,13,16)
InChIKeyBMQJTUGQCOYUNP-UHFFFAOYSA-N
XLogP2.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-methyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione
CID 106479222
methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 61406657
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 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 107939232
methyl 2-(2-chloro-3-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 81454169
methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 28556320
methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24694033
methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24702254
methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 62367431
methyl 4-amino-3,5-dichloro-6-(1,3-thiazol-5-yl)pyridine-2-carboxylate
CID 22677430
methyl 6-methyl-2-(5-methyloxolan-2-yl)-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 81330245

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate (CID 114031119) is methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate is COC(=O)c1c(C)[nH]c(-c2cncs2)nc1=S.
What is the InChIKey of methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate?
The InChIKey is BMQJTUGQCOYUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S2/c1-5-7(10(14)15-2)9(16)13-8(12-5)6-3-11-4-17-6/h3-4H,1-2H3,(H,12,13,16).
What are the key properties of methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 114031119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).