4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile

C18H12N4S3 — CID 155568872

IUPAC4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C18H12N4S3/c1-3-9-23-17-21-15(13-6-4-12(2)5-7-13)14(11-19)16(22-17)25-18-20-8-10-24-18/h1,4-8,10H,9H2,2H3
InChIKeyMWSXYCQFZOWAIP-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.66
Rot. Bonds5

About 4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile

4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 155568872) has the molecular formula C18H12N4S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID155568872
Molecular FormulaC18H12N4S3
Molecular Weight380.52 g/mol
Exact Mass380.02
IUPAC Name4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C18H12N4S3/c1-3-9-23-17-21-15(13-6-4-12(2)5-7-13)14(11-19)16(22-17)25-18-20-8-10-24-18/h1,4-8,10H,9H2,2H3
InChIKeyMWSXYCQFZOWAIP-UHFFFAOYSA-N
XLogP4.66
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
CID 166631857
2-prop-2-enylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166632203
2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166629971
2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 166629757
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155551673
4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile
CID 87057442
2-(4-methylphenyl)sulfanyl-1,3-thiazole
CID 18712779
[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
CID 118733204
4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 2746989
4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
CID 118733311
2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1,3-thiazole
CID 79073930
4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
CID 2819208

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (CID 155568872) is 4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1.
What is the InChIKey of 4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is MWSXYCQFZOWAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4S3/c1-3-9-23-17-21-15(13-6-4-12(2)5-7-13)14(11-19)16(22-17)25-18-20-8-10-24-18/h1,4-8,10H,9H2,2H3.
What are the key properties of 4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 380.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155568872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).