6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile

C16H11N5O2S2 — CID 71064592

IUPAC6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=CC(=O)N(Nc2[nH]c(-c3cccc(S)c3)nc(=S)c2C#N)C1=O
InChIInChI=1S/C16H11N5O2S2/c1-8-5-12(22)21(16(8)23)20-14-11(7-17)15(25)19-13(18-14)9-3-2-4-10(24)6-9/h2-6,24H,1H3,(H2,18,19,20,25)
InChIKeyUMIOFULEWWXUJF-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.61
Rot. Bonds3

About 6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile

6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 71064592) has the molecular formula C16H11N5O2S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID71064592
Molecular FormulaC16H11N5O2S2
Molecular Weight369.43 g/mol
Exact Mass369.04
IUPAC Name6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=CC(=O)N(Nc2[nH]c(-c3cccc(S)c3)nc(=S)c2C#N)C1=O
InChIInChI=1S/C16H11N5O2S2/c1-8-5-12(22)21(16(8)23)20-14-11(7-17)15(25)19-13(18-14)9-3-2-4-10(24)6-9/h2-6,24H,1H3,(H2,18,19,20,25)
InChIKeyUMIOFULEWWXUJF-UHFFFAOYSA-N
XLogP2.61
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile (CID 71064592) is 6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile is CC1=CC(=O)N(Nc2[nH]c(-c3cccc(S)c3)nc(=S)c2C#N)C1=O.
What is the InChIKey of 6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is UMIOFULEWWXUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S2/c1-8-5-12(22)21(16(8)23)20-14-11(7-17)15(25)19-13(18-14)9-3-2-4-10(24)6-9/h2-6,24H,1H3,(H2,18,19,20,25).
What are the key properties of 6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile?
6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 369.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-2-(3-sulfanylphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 71064592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).