2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide

C20H20N2S2 — CID 4256920

IUPAC2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide
SMILESCc1cc(C)c(CSc2ccccc2C)cc1C=C(C#N)C(N)=S
InChIInChI=1S/C20H20N2S2/c1-13-6-4-5-7-19(13)24-12-18-10-16(14(2)8-15(18)3)9-17(11-21)20(22)23/h4-10H,12H2,1-3H3,(H2,22,23)
InChIKeyXBMZFKWBLJOSNU-UHFFFAOYSA-N
MW352.53 g/mol
LogP5.10
Rot. Bonds5

About 2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide

2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide (PubChem CID 4256920) has the molecular formula C20H20N2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is 2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide
PubChem CID4256920
Molecular FormulaC20H20N2S2
Molecular Weight352.53 g/mol
Exact Mass352.11
IUPAC Name2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide
SMILESCc1cc(C)c(CSc2ccccc2C)cc1C=C(C#N)C(N)=S
InChIInChI=1S/C20H20N2S2/c1-13-6-4-5-7-19(13)24-12-18-10-16(14(2)8-15(18)3)9-17(11-21)20(22)23/h4-10H,12H2,1-3H3,(H2,22,23)
InChIKeyXBMZFKWBLJOSNU-UHFFFAOYSA-N
XLogP5.10
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.53
LogP ≤ 55.10
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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide?
The IUPAC name of 2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide (CID 4256920) is 2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide is Cc1cc(C)c(CSc2ccccc2C)cc1C=C(C#N)C(N)=S.
What is the InChIKey of 2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide?
The InChIKey is XBMZFKWBLJOSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S2/c1-13-6-4-5-7-19(13)24-12-18-10-16(14(2)8-15(18)3)9-17(11-21)20(22)23/h4-10H,12H2,1-3H3,(H2,22,23).
What are the key properties of 2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide?
2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide has a molecular weight of 352.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide is sourced from PubChem (CID 4256920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).