2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C22H20N6S2 — CID 143295069

IUPAC2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCCCc1ccc(-c2nc(=S)c(C#N)c(C)[nH]2)cc1Cc1[nH]c(C)nc(=S)c1C#N
InChIInChI=1S/C22H20N6S2/c1-4-5-14-6-7-15(20-25-12(2)17(10-23)21(29)28-20)8-16(14)9-19-18(11-24)22(30)27-13(3)26-19/h6-8H,4-5,9H2,1-3H3,(H,25,28,29)(H,26,27,30)
InChIKeyISLYDLDODIFMAP-UHFFFAOYSA-N
MW432.58 g/mol
LogP5.16
Rot. Bonds5

About 2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 143295069) has the molecular formula C22H20N6S2 and a molecular weight of 432.58 g/mol. Its IUPAC name is 2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID143295069
Molecular FormulaC22H20N6S2
Molecular Weight432.58 g/mol
Exact Mass432.12
IUPAC Name2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCCCc1ccc(-c2nc(=S)c(C#N)c(C)[nH]2)cc1Cc1[nH]c(C)nc(=S)c1C#N
InChIInChI=1S/C22H20N6S2/c1-4-5-14-6-7-15(20-25-12(2)17(10-23)21(29)28-20)8-16(14)9-19-18(11-24)22(30)27-13(3)26-19/h6-8H,4-5,9H2,1-3H3,(H,25,28,29)(H,26,27,30)
InChIKeyISLYDLDODIFMAP-UHFFFAOYSA-N
XLogP5.16
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172162
2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143295028
2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143295060
6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172163
6-methyl-2-quinolin-6-yl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172186
2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134693303
2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 57293111
5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479415
6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 151670347
2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076925
5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106476936
6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 63897912

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 143295069) is 2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is CCCc1ccc(-c2nc(=S)c(C#N)c(C)[nH]2)cc1Cc1[nH]c(C)nc(=S)c1C#N.
What is the InChIKey of 2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is ISLYDLDODIFMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6S2/c1-4-5-14-6-7-15(20-25-12(2)17(10-23)21(29)28-20)8-16(14)9-19-18(11-24)22(30)27-13(3)26-19/h6-8H,4-5,9H2,1-3H3,(H,25,28,29)(H,26,27,30).
What are the key properties of 2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 432.58 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 143295069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).