2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile

C16H11N5O2S — CID 18774429

IUPAC2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
SMILESCc1cc(C)nc(Sc2ccc(C=C(C#N)C#N)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H11N5O2S/c1-10-5-11(2)20-16(19-10)24-15-4-3-12(6-13(8-17)9-18)7-14(15)21(22)23/h3-7H,1-2H3
InChIKeyZAJNMBUASYFWGI-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.58
Rot. Bonds4

About 2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile

2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile (PubChem CID 18774429) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
PubChem CID18774429
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
SMILESCc1cc(C)nc(Sc2ccc(C=C(C#N)C#N)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H11N5O2S/c1-10-5-11(2)20-16(19-10)24-15-4-3-12(6-13(8-17)9-18)7-14(15)21(22)23/h3-7H,1-2H3
InChIKeyZAJNMBUASYFWGI-UHFFFAOYSA-N
XLogP3.58
TPSA116.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236
(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
CID 126149204
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 73362660
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 21381282
N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine
CID 126117687
2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile
CID 7661919
(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 6138412
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine
CID 126389994
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949
(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide
CID 4974641

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile (CID 18774429) is 2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile is Cc1cc(C)nc(Sc2ccc(C=C(C#N)C#N)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile?
The InChIKey is ZAJNMBUASYFWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c1-10-5-11(2)20-16(19-10)24-15-4-3-12(6-13(8-17)9-18)7-14(15)21(22)23/h3-7H,1-2H3.
What are the key properties of 2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile?
2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile has a molecular weight of 337.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile is sourced from PubChem (CID 18774429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).