N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide

C20H33N5OS — CID 111383748

IUPACN-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C20H33N5OS/c1-5-21-19(23-15-18(26)24-20(2,3)4)22-14-16-6-8-17(9-7-16)25-10-12-27-13-11-25/h6-9H,5,10-15H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyWULXMFBGFNKBTK-UHFFFAOYSA-N
MW391.59 g/mol
LogP2.21
Rot. Bonds6

About N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111383748) has the molecular formula C20H33N5OS and a molecular weight of 391.59 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111383748
Molecular FormulaC20H33N5OS
Molecular Weight391.59 g/mol
Exact Mass391.24
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C20H33N5OS/c1-5-21-19(23-15-18(26)24-20(2,3)4)22-14-16-6-8-17(9-7-16)25-10-12-27-13-11-25/h6-9H,5,10-15H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyWULXMFBGFNKBTK-UHFFFAOYSA-N
XLogP2.21
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111750013
N-tert-butyl-2-[[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111383163
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012
1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471904
1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110945664
1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111126434
N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385755
4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111383602
ethyl 4-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328397
N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide
CID 111767703
1-cyclopentyl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992225
1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570535

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide (CID 111383748) is N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide is CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is WULXMFBGFNKBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS/c1-5-21-19(23-15-18(26)24-20(2,3)4)22-14-16-6-8-17(9-7-16)25-10-12-27-13-11-25/h6-9H,5,10-15H2,1-4H3,(H,24,26)(H2,21,22,23).
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 391.59 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111383748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).