(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide

C19H23HfN3OS-2 — CID 153371504

IUPAC(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide
SMILESC/C(=C(\[S-])C#N)c1ccc2cc(N(C)C)ccc2c1.C[N-]COC.[Hf]
InChIInChI=1S/C16H16N2S.C3H8NO.Hf/c1-11(16(19)10-17)12-4-5-14-9-15(18(2)3)7-6-13(14)8-12;1-4-3-5-2;/h4-9,19H,1-3H3;3H2,1-2H3;/q;-1;/p-1/b16-11+;;
InChIKeyHQUNCUGWIBCNAP-RPVSWQTKSA-M
MW519.97 g/mol
LogP4.30
Rot. Bonds4

About (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide

(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide (PubChem CID 153371504) has the molecular formula C19H23HfN3OS-2 and a molecular weight of 519.97 g/mol. Its IUPAC name is (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide.

Molecular Properties

Compound Name(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide
PubChem CID153371504
Molecular FormulaC19H23HfN3OS-2
Molecular Weight519.97 g/mol
Exact Mass521.10
IUPAC Name(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide
SMILESC/C(=C(\[S-])C#N)c1ccc2cc(N(C)C)ccc2c1.C[N-]COC.[Hf]
InChIInChI=1S/C16H16N2S.C3H8NO.Hf/c1-11(16(19)10-17)12-4-5-14-9-15(18(2)3)7-6-13(14)8-12;1-4-3-5-2;/h4-9,19H,1-3H3;3H2,1-2H3;/q;-1;/p-1/b16-11+;;
InChIKeyHQUNCUGWIBCNAP-RPVSWQTKSA-M
XLogP4.30
TPSA50.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.97
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-(dimethylamino)naphthalen-2-yl]ethanone
CID 15333970
2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
CID 89174747
14-[6-(dimethylamino)naphthalen-2-yl]-14-oxotetradecanenitrile
CID 11372781
2-[3-(2,2-dimethoxyethylimino)-1-[6-(dimethylamino)naphthalen-2-yl]propylidene]propanedinitrile
CID 90799678
1-[6-(dimethylamino)naphthalen-2-yl]-2-hydroxyethanone
CID 177451598
1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one;propane
CID 66749463
6-methoxy-N,N-dimethylnaphthalen-2-amine
CID 117043645
5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile
CID 91001842
1-[6-(dimethylamino)naphthalen-2-yl]heptan-1-one
CID 172711928
3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3991442
N-[4-(dimethylamino)phenyl]naphthalene-2-carboximidoyl cyanide
CID 101125185
2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile
CID 100984975

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide?
The IUPAC name of (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide (CID 153371504) is (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide.
What is the SMILES notation for (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide?
The canonical SMILES for (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide is C/C(=C(\[S-])C#N)c1ccc2cc(N(C)C)ccc2c1.C[N-]COC.[Hf].
What is the InChIKey of (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide?
The InChIKey is HQUNCUGWIBCNAP-RPVSWQTKSA-M. The full InChI is InChI=1S/C16H16N2S.C3H8NO.Hf/c1-11(16(19)10-17)12-4-5-14-9-15(18(2)3)7-6-13(14)8-12;1-4-3-5-2;/h4-9,19H,1-3H3;3H2,1-2H3;/q;-1;/p-1/b16-11+;;.
What are the key properties of (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide?
(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide has a molecular weight of 519.97 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide is sourced from PubChem (CID 153371504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).