2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile

C18H14N2S2 — CID 86186049

IUPAC2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile
SMILESCc1cccc(SC(Sc2cccc(C)c2)=C(C#N)C#N)c1
InChIInChI=1S/C18H14N2S2/c1-13-5-3-7-16(9-13)21-18(15(11-19)12-20)22-17-8-4-6-14(2)10-17/h3-10H,1-2H3
InChIKeyBXKVTNUOQYEFST-UHFFFAOYSA-N
MW322.46 g/mol
LogP5.45
Rot. Bonds4

About 2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile

2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile (PubChem CID 86186049) has the molecular formula C18H14N2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile
PubChem CID86186049
Molecular FormulaC18H14N2S2
Molecular Weight322.46 g/mol
Exact Mass322.06
IUPAC Name2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile
SMILESCc1cccc(SC(Sc2cccc(C)c2)=C(C#N)C#N)c1
InChIInChI=1S/C18H14N2S2/c1-13-5-3-7-16(9-13)21-18(15(11-19)12-20)22-17-8-4-6-14(2)10-17/h3-10H,1-2H3
InChIKeyBXKVTNUOQYEFST-UHFFFAOYSA-N
XLogP5.45
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyanic acid;1,3-xylene
CID 174785758
2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile
CID 139616122
2-[1-(3-methylphenyl)ethylidene]propanedinitrile
CID 86671851
bis(acetonitrile);azane;1,3-xylene
CID 70638628
S-(3-methylphenyl) N-cyclopropylcarbamothioate
CID 54518553
2-[sulfanyl-[3-(trifluoromethyl)phenyl]sulfanylmethylidene]propanedinitrile
CID 134966443
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid
CID 12638022
S-(3-methylphenyl)thiohydroxylamine;pentahydrofluoride
CID 173046661
2-(3-methylphenyl)sulfanylpropan-2-ol
CID 117034561
5-fluoro-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63669230
1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene
CID 88728062

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile?
The IUPAC name of 2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile (CID 86186049) is 2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile is Cc1cccc(SC(Sc2cccc(C)c2)=C(C#N)C#N)c1.
What is the InChIKey of 2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile?
The InChIKey is BXKVTNUOQYEFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S2/c1-13-5-3-7-16(9-13)21-18(15(11-19)12-20)22-17-8-4-6-14(2)10-17/h3-10H,1-2H3.
What are the key properties of 2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile?
2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile has a molecular weight of 322.46 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile is sourced from PubChem (CID 86186049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).