2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile

C16H17N3S2 — CID 5255596

IUPAC2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
SMILESCSC(=CC(=C(C#N)C#N)c1ccc(N(C)C)cc1)SC
InChIInChI=1S/C16H17N3S2/c1-19(2)14-7-5-12(6-8-14)15(13(10-17)11-18)9-16(20-3)21-4/h5-9H,1-4H3
InChIKeyDZCYFIQWMUVILY-UHFFFAOYSA-N
MW315.47 g/mol
LogP4.12
Rot. Bonds5

About 2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile

2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile (PubChem CID 5255596) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
PubChem CID5255596
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
SMILESCSC(=CC(=C(C#N)C#N)c1ccc(N(C)C)cc1)SC
InChIInChI=1S/C16H17N3S2/c1-19(2)14-7-5-12(6-8-14)15(13(10-17)11-18)9-16(20-3)21-4/h5-9H,1-4H3
InChIKeyDZCYFIQWMUVILY-UHFFFAOYSA-N
XLogP4.12
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile (CID 5255596) is 2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile is CSC(=CC(=C(C#N)C#N)c1ccc(N(C)C)cc1)SC.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The InChIKey is DZCYFIQWMUVILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-19(2)14-7-5-12(6-8-14)15(13(10-17)11-18)9-16(20-3)21-4/h5-9H,1-4H3.
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile has a molecular weight of 315.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 5255596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).