3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile

C15H17N5S — CID 19044086

IUPAC3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(/N=N/c2ccc(N(C)C(C)C)cc2)c1C#N
InChIInChI=1S/C15H17N5S/c1-10(2)20(4)13-7-5-12(6-8-13)17-18-15-14(9-16)11(3)19-21-15/h5-8,10H,1-4H3/b18-17+
InChIKeyQLXTXXJITHGPQW-ISLYRVAYSA-N
MW299.40 g/mol
LogP4.58
Rot. Bonds4

About 3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile

3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile (PubChem CID 19044086) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile
PubChem CID19044086
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(/N=N/c2ccc(N(C)C(C)C)cc2)c1C#N
InChIInChI=1S/C15H17N5S/c1-10(2)20(4)13-7-5-12(6-8-13)17-18-15-14(9-16)11(3)19-21-15/h5-8,10H,1-4H3/b18-17+
InChIKeyQLXTXXJITHGPQW-ISLYRVAYSA-N
XLogP4.58
TPSA64.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile (CID 19044086) is 3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile is Cc1nsc(/N=N/c2ccc(N(C)C(C)C)cc2)c1C#N.
What is the InChIKey of 3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is QLXTXXJITHGPQW-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-10(2)20(4)13-7-5-12(6-8-13)17-18-15-14(9-16)11(3)19-21-15/h5-8,10H,1-4H3/b18-17+.
What are the key properties of 3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile?
3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 299.40 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-[methyl(propan-2-yl)amino]phenyl]diazenyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 19044086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).