tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate

C16H28N4O2S — CID 111887439

IUPACtert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccsc1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O2S/c1-5-17-14(20-11-13-7-10-23-12-13)18-8-6-9-19-15(21)22-16(2,3)4/h7,10,12H,5-6,8-9,11H2,1-4H3,(H,19,21)(H2,17,18,20)
InChIKeyOXAWFZBBDYDOSZ-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.72
Rot. Bonds7

About tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate (PubChem CID 111887439) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
PubChem CID111887439
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccsc1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O2S/c1-5-17-14(20-11-13-7-10-23-12-13)18-8-6-9-19-15(21)22-16(2,3)4/h7,10,12H,5-6,8-9,11H2,1-4H3,(H,19,21)(H2,17,18,20)
InChIKeyOXAWFZBBDYDOSZ-UHFFFAOYSA-N
XLogP2.72
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111938946
tert-butyl N-[3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111873703
tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111940735
1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939426
tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886903
tert-butyl N-[3-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886674
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 110964445
tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111885899
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111854569
tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111940350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate (CID 111887439) is tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate is CCN/C(=N\Cc1ccsc1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate?
The InChIKey is OXAWFZBBDYDOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-5-17-14(20-11-13-7-10-23-12-13)18-8-6-9-19-15(21)22-16(2,3)4/h7,10,12H,5-6,8-9,11H2,1-4H3,(H,19,21)(H2,17,18,20).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate has a molecular weight of 340.49 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).