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

C17H25N5S — CID 168626169

IUPAC2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCCN(CC)Cc1ccc(C=NNc2nc(N)cs2)cc1
InChIInChI=1S/C17H25N5S/c1-3-5-10-22(4-2)12-15-8-6-14(7-9-15)11-19-21-17-20-16(18)13-23-17/h6-9,11,13H,3-5,10,12,18H2,1-2H3,(H,20,21)
InChIKeyZRASXPIXUFTPEA-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.79
Rot. Bonds9

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

2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626169) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626169
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCCN(CC)Cc1ccc(C=NNc2nc(N)cs2)cc1
InChIInChI=1S/C17H25N5S/c1-3-5-10-22(4-2)12-15-8-6-14(7-9-15)11-19-21-17-20-16(18)13-23-17/h6-9,11,13H,3-5,10,12,18H2,1-2H3,(H,20,21)
InChIKeyZRASXPIXUFTPEA-UHFFFAOYSA-N
XLogP3.79
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.79
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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Related Compounds

N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]aniline
CID 169382063
2-N-[(4-decoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625760
2-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626098
2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626182
2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626008
N-[[4-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617461
2-N-[(4-butan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625847
2-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625942
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168625512
2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626909
2-N-[[4-(5-methylfuran-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628070
N-[[3-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617446

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626169) is 2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is CCCCN(CC)Cc1ccc(C=NNc2nc(N)cs2)cc1.
What is the InChIKey of 2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is ZRASXPIXUFTPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-3-5-10-22(4-2)12-15-8-6-14(7-9-15)11-19-21-17-20-16(18)13-23-17/h6-9,11,13H,3-5,10,12,18H2,1-2H3,(H,20,21).
What are the key properties of 2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 331.49 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).