tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate

C15H32N4O2S — CID 111626194

IUPACtert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCCCSC)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H32N4O2S/c1-6-16-13(17-9-7-8-12-22-5)18-10-11-19-14(20)21-15(2,3)4/h6-12H2,1-5H3,(H,19,20)(H2,16,17,18)
InChIKeyWJUOGWWOXFNFKB-UHFFFAOYSA-N
MW332.51 g/mol
LogP2.21
Rot. Bonds9

About tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111626194) has the molecular formula C15H32N4O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111626194
Molecular FormulaC15H32N4O2S
Molecular Weight332.51 g/mol
Exact Mass332.22
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCCCSC)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H32N4O2S/c1-6-16-13(17-9-7-8-12-22-5)18-10-11-19-14(20)21-15(2,3)4/h6-12H2,1-5H3,(H,19,20)(H2,16,17,18)
InChIKeyWJUOGWWOXFNFKB-UHFFFAOYSA-N
XLogP2.21
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.21
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

tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111626478
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886232
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
tert-butyl N-[2-[[N'-(2-acetamidoethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884006
tert-butyl N-[2-[[N'-[2-(2,2-dimethylpropanoylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884011
tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111885139
tert-butyl N-[3-[[ethylamino-(2-ethylsulfonylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111887382
tert-butyl N-[3-[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111887623
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111392495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate (CID 111626194) is tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCCCSC)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is WJUOGWWOXFNFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2S/c1-6-16-13(17-9-7-8-12-22-5)18-10-11-19-14(20)21-15(2,3)4/h6-12H2,1-5H3,(H,19,20)(H2,16,17,18).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 332.51 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111626194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).