(2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile

C19H14N2S2 — CID 11209838

IUPAC(2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile
SMILESCC1=CS/C(=C(/C#N)C(=S)c2ccccc2)N1c1ccccc1
InChIInChI=1S/C19H14N2S2/c1-14-13-23-19(21(14)16-10-6-3-7-11-16)17(12-20)18(22)15-8-4-2-5-9-15/h2-11,13H,1H3/b19-17-
InChIKeyXNYHXIXUZGMDQK-ZPHPHTNESA-N
MW334.47 g/mol
LogP5.25
Rot. Bonds3

About (2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile

(2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile (PubChem CID 11209838) has the molecular formula C19H14N2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is (2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile.

Molecular Properties

Compound Name(2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile
PubChem CID11209838
Molecular FormulaC19H14N2S2
Molecular Weight334.47 g/mol
Exact Mass334.06
IUPAC Name(2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile
SMILESCC1=CS/C(=C(/C#N)C(=S)c2ccccc2)N1c1ccccc1
InChIInChI=1S/C19H14N2S2/c1-14-13-23-19(21(14)16-10-6-3-7-11-16)17(12-20)18(22)15-8-4-2-5-9-15/h2-11,13H,1H3/b19-17-
InChIKeyXNYHXIXUZGMDQK-ZPHPHTNESA-N
XLogP5.25
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'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

3-(4-Methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carbonitrile
CID 1488623
(Methylphenylamino)(phenylmethylthio)methane-1-thione
CID 561613
2-[1-[4-(Dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 5255596
2-[1-[2-(Dimethylamino)phenyl]-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 5255599
2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile
CID 10852613
methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate
CID 10957501
methyl N,N-bis(3-methylphenyl)carbamodithioate
CID 85655587
(E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione
CID 58613014
alpha-(1-(Phenylamino)ethylidene)benzeneacetonitrile
CID 134837967
N-(4-cyanophenyl)-3-fluoro-N-methylbenzenecarbothioamide
CID 53654975
N-(3-cyano-4-fluorophenyl)-N-methanethioyl-2-methylbenzenecarbothioamide
CID 154963153
4-methyl-3-(o-tolyl)thiazole-2(3H)-thione
CID 12925584

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile?
The IUPAC name of (2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile (CID 11209838) is (2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile.
What is the SMILES notation for (2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile?
The canonical SMILES for (2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile is CC1=CS/C(=C(/C#N)C(=S)c2ccccc2)N1c1ccccc1.
What is the InChIKey of (2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile?
The InChIKey is XNYHXIXUZGMDQK-ZPHPHTNESA-N. The full InChI is InChI=1S/C19H14N2S2/c1-14-13-23-19(21(14)16-10-6-3-7-11-16)17(12-20)18(22)15-8-4-2-5-9-15/h2-11,13H,1H3/b19-17-.
What are the key properties of (2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile?
(2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile has a molecular weight of 334.47 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile is sourced from PubChem (CID 11209838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).