2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile

C15H9N5S — CID 10446997

IUPAC2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(-c2csc(NC(C#N)=C(C#N)C#N)n2)cc1
InChIInChI=1S/C15H9N5S/c1-10-2-4-11(5-3-10)14-9-21-15(20-14)19-13(8-18)12(6-16)7-17/h2-5,9H,1H3,(H,19,20)
InChIKeyWMHYMBRAJPMACC-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.36
Rot. Bonds3

About 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile

2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile (PubChem CID 10446997) has the molecular formula C15H9N5S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile
PubChem CID10446997
Molecular FormulaC15H9N5S
Molecular Weight291.34 g/mol
Exact Mass291.06
IUPAC Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(-c2csc(NC(C#N)=C(C#N)C#N)n2)cc1
InChIInChI=1S/C15H9N5S/c1-10-2-4-11(5-3-10)14-9-21-15(20-14)19-13(8-18)12(6-16)7-17/h2-5,9H,1H3,(H,19,20)
InChIKeyWMHYMBRAJPMACC-UHFFFAOYSA-N
XLogP3.36
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)-1,3-thiazol-2-yl]cyanamide
CID 16653105
1-cyano-N,N'-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimidamide
CID 177435083
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 721661
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 87405721
trans-(1S,2S)-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 2449771
2-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 896069
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1186638
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 16619036
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide
CID 4183627
methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate
CID 146190126
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)thiourea
CID 134105058
2-cyano-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 146190059

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile (CID 10446997) is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile is Cc1ccc(-c2csc(NC(C#N)=C(C#N)C#N)n2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is WMHYMBRAJPMACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5S/c1-10-2-4-11(5-3-10)14-9-21-15(20-14)19-13(8-18)12(6-16)7-17/h2-5,9H,1H3,(H,19,20).
What are the key properties of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile?
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 291.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 10446997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).