(3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea

C26H38N4OS — CID 144541532

IUPAC(3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea
SMILESCCN(C)CCc1cc(C)c(N(CO)C(=S)/N=C(\N)c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C26H38N4OS/c1-8-29(7)14-13-21-15-19(3)23(16-18(21)2)30(17-31)25(32)28-24(27)20-9-11-22(12-10-20)26(4,5)6/h9-12,15-16,31H,8,13-14,17H2,1-7H3,(H2,27,28,32)
InChIKeyXKOSJYPHDGJKJG-UHFFFAOYSA-N
MW454.68 g/mol
LogP4.54
Rot. Bonds7

About (3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea

(3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea (PubChem CID 144541532) has the molecular formula C26H38N4OS and a molecular weight of 454.68 g/mol. Its IUPAC name is (3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea.

Molecular Properties

Compound Name(3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea
PubChem CID144541532
Molecular FormulaC26H38N4OS
Molecular Weight454.68 g/mol
Exact Mass454.28
IUPAC Name(3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea
SMILESCCN(C)CCc1cc(C)c(N(CO)C(=S)/N=C(\N)c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C26H38N4OS/c1-8-29(7)14-13-21-15-19(3)23(16-18(21)2)30(17-31)25(32)28-24(27)20-9-11-22(12-10-20)26(4,5)6/h9-12,15-16,31H,8,13-14,17H2,1-7H3,(H2,27,28,32)
InChIKeyXKOSJYPHDGJKJG-UHFFFAOYSA-N
XLogP4.54
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate
CID 144541879
2-(4-tert-butyl-2-methylphenyl)-N-ethyl-N-methylethanamine
CID 115259627
2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid
CID 71290779
4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenol
CID 71290543
O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate
CID 144541871
[N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium
CID 144542158
2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride
CID 71504607
N'-[2-(4-tert-butyl-2-methylphenyl)ethyl]-N,N'-dimethylmethanediamine
CID 115227379
2-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]-2-N-methylpropane-1,2-diamine
CID 117040108
N-[(5-tert-butyl-2-methylphenyl)methyl]-N-methylethanamine
CID 115259408
4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815
N-ethyl-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115259606

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea?
The IUPAC name of (3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea (CID 144541532) is (3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea.
What is the SMILES notation for (3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea?
The canonical SMILES for (3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea is CCN(C)CCc1cc(C)c(N(CO)C(=S)/N=C(\N)c2ccc(C(C)(C)C)cc2)cc1C.
What is the InChIKey of (3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea?
The InChIKey is XKOSJYPHDGJKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4OS/c1-8-29(7)14-13-21-15-19(3)23(16-18(21)2)30(17-31)25(32)28-24(27)20-9-11-22(12-10-20)26(4,5)6/h9-12,15-16,31H,8,13-14,17H2,1-7H3,(H2,27,28,32).
What are the key properties of (3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea?
(3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea has a molecular weight of 454.68 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea is sourced from PubChem (CID 144541532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).