2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C16H23N5S — CID 168626182

IUPAC2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCCN(C)Cc1ccccc1C=NNc1nc(N)cs1
InChIInChI=1S/C16H23N5S/c1-3-4-9-21(2)11-14-8-6-5-7-13(14)10-18-20-16-19-15(17)12-22-16/h5-8,10,12H,3-4,9,11,17H2,1-2H3,(H,19,20)
InChIKeyHNGDTORWSNMDFU-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.40
Rot. Bonds8

About 2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626182) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626182
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCCN(C)Cc1ccccc1C=NNc1nc(N)cs1
InChIInChI=1S/C16H23N5S/c1-3-4-9-21(2)11-14-8-6-5-7-13(14)10-18-20-16-19-15(17)12-22-16/h5-8,10,12H,3-4,9,11,17H2,1-2H3,(H,19,20)
InChIKeyHNGDTORWSNMDFU-UHFFFAOYSA-N
XLogP3.40
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626182) is 2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is CCCCN(C)Cc1ccccc1C=NNc1nc(N)cs1.
What is the InChIKey of 2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is HNGDTORWSNMDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-3-4-9-21(2)11-14-8-6-5-7-13(14)10-18-20-16-19-15(17)12-22-16/h5-8,10,12H,3-4,9,11,17H2,1-2H3,(H,19,20).
What are the key properties of 2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 317.46 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).