2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea

C8H12N4O3S2 — CID 158274691

IUPAC2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea
SMILESCc1[nH]c(=S)[nH]c(=O)c1CC(=O)O.NC(N)=S
InChIInChI=1S/C7H8N2O3S.CH4N2S/c1-3-4(2-5(10)11)6(12)9-7(13)8-3;2-1(3)4/h2H2,1H3,(H,10,11)(H2,8,9,12,13);(H4,2,3,4)
InChIKeyGJLQVOFUJKHHOL-UHFFFAOYSA-N
MW276.34 g/mol
LogP-0.44
Rot. Bonds2

About 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea

2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea (PubChem CID 158274691) has the molecular formula C8H12N4O3S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea.

Molecular Properties

Compound Name2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea
PubChem CID158274691
Molecular FormulaC8H12N4O3S2
Molecular Weight276.34 g/mol
Exact Mass276.04
IUPAC Name2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea
SMILESCc1[nH]c(=S)[nH]c(=O)c1CC(=O)O.NC(N)=S
InChIInChI=1S/C7H8N2O3S.CH4N2S/c1-3-4(2-5(10)11)6(12)9-7(13)8-3;2-1(3)4/h2H2,1H3,(H,10,11)(H2,8,9,12,13);(H4,2,3,4)
InChIKeyGJLQVOFUJKHHOL-UHFFFAOYSA-N
XLogP-0.44
TPSA137.99 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea?
The IUPAC name of 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea (CID 158274691) is 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea.
What is the SMILES notation for 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea?
The canonical SMILES for 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea is Cc1[nH]c(=S)[nH]c(=O)c1CC(=O)O.NC(N)=S.
What is the InChIKey of 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea?
The InChIKey is GJLQVOFUJKHHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S.CH4N2S/c1-3-4(2-5(10)11)6(12)9-7(13)8-3;2-1(3)4/h2H2,1H3,(H,10,11)(H2,8,9,12,13);(H4,2,3,4).
What are the key properties of 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea?
2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea has a molecular weight of 276.34 g/mol, XLogP of -0.44, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid;thiourea is sourced from PubChem (CID 158274691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).