N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide

C19H25N5O2S2 — CID 8788821

IUPACN-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide
SMILESCCc1ccccc1N(C(C)=O)c1nc(CNC(=S)NCCNC(C)=O)cs1
InChIInChI=1S/C19H25N5O2S2/c1-4-15-7-5-6-8-17(15)24(14(3)26)19-23-16(12-28-19)11-22-18(27)21-10-9-20-13(2)25/h5-8,12H,4,9-11H2,1-3H3,(H,20,25)(H2,21,22,27)
InChIKeyWYAGLCUCCRVQIR-UHFFFAOYSA-N
MW419.58 g/mol
LogP2.49
Rot. Bonds8

About N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide

N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide (PubChem CID 8788821) has the molecular formula C19H25N5O2S2 and a molecular weight of 419.58 g/mol. Its IUPAC name is N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide
PubChem CID8788821
Molecular FormulaC19H25N5O2S2
Molecular Weight419.58 g/mol
Exact Mass419.14
IUPAC NameN-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide
SMILESCCc1ccccc1N(C(C)=O)c1nc(CNC(=S)NCCNC(C)=O)cs1
InChIInChI=1S/C19H25N5O2S2/c1-4-15-7-5-6-8-17(15)24(14(3)26)19-23-16(12-28-19)11-22-18(27)21-10-9-20-13(2)25/h5-8,12H,4,9-11H2,1-3H3,(H,20,25)(H2,21,22,27)
InChIKeyWYAGLCUCCRVQIR-UHFFFAOYSA-N
XLogP2.49
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 78733668
N-[4-[(N-ethylanilino)methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 78822480
N-[4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 78815351
N-(2-ethylphenyl)-N-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 8788294
2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-ethylamino]-N-propan-2-ylacetamide
CID 78818462
N-[4-[[1-cyclopropylethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 78843645
N-(2-ethylphenyl)-N-[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78817352
N-[4-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 78817704
N-[4-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 78822809
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 7813926
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636274
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 4-propan-2-ylbenzoate
CID 7969107

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide (CID 8788821) is N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide is CCc1ccccc1N(C(C)=O)c1nc(CNC(=S)NCCNC(C)=O)cs1.
What is the InChIKey of N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide?
The InChIKey is WYAGLCUCCRVQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S2/c1-4-15-7-5-6-8-17(15)24(14(3)26)19-23-16(12-28-19)11-22-18(27)21-10-9-20-13(2)25/h5-8,12H,4,9-11H2,1-3H3,(H,20,25)(H2,21,22,27).
What are the key properties of N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide?
N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide has a molecular weight of 419.58 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methylcarbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 8788821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).