(E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide

C16H15N3S — CID 944116

IUPAC(E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide
SMILESCc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)n2C)cc1
InChIInChI=1S/C16H15N3S/c1-11-3-5-12(6-4-11)15-8-7-14(19(15)2)9-13(10-17)16(18)20/h3-9H,1-2H3,(H2,18,20)/b13-9+
InChIKeyIRQWOJMMSKLDJQ-UKTHLTGXSA-N
MW281.38 g/mol
LogP3.19
Rot. Bonds3

About (E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide

(E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide (PubChem CID 944116) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide
PubChem CID944116
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name(E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide
SMILESCc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)n2C)cc1
InChIInChI=1S/C16H15N3S/c1-11-3-5-12(6-4-11)15-8-7-14(19(15)2)9-13(10-17)16(18)20/h3-9H,1-2H3,(H2,18,20)/b13-9+
InChIKeyIRQWOJMMSKLDJQ-UKTHLTGXSA-N
XLogP3.19
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]propane-2-sulfonamide
CID 15604499
N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]propane-1-sulfonamide
CID 16050901
N-(4-(5-Cyano-1-methyl-1H-pyrrol-2-yl)phenyl)ethanesulfonamide
CID 16051001
N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]methanesulfonamide
CID 16051002
5-{4-[(1E)-N-hydroxyethanimidoyl]phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862350
5-{4-[(1E)-N-hydroxy-2,2-dimethylpropanimidoyl]-phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862352
(Z)-3-(1-methylpyrrol-2-yl)-2-phenylprop-2-enenitrile
CID 5738268
2,5-Dimethyl-1-phenethyl-1H-pyrrole
CID 2442134
1-(4-Cyanophenyl)-2,5-dimethylpyrrole
CID 3787857
[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]propanedinitrile
CID 793184
3-[5-(4-bromophenyl)-1-methyl-1H-pyrrol-2-yl]-2-cyano-2-propenethioamide
CID 941720
5-[4-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenyl]-1-methylpyrrole-2-carbonitrile
CID 49862351

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide (CID 944116) is (E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide is Cc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)n2C)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide?
The InChIKey is IRQWOJMMSKLDJQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H15N3S/c1-11-3-5-12(6-4-11)15-8-7-14(19(15)2)9-13(10-17)16(18)20/h3-9H,1-2H3,(H2,18,20)/b13-9+.
What are the key properties of (E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide?
(E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide has a molecular weight of 281.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]prop-2-enethioamide is sourced from PubChem (CID 944116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).