tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate

C15H30N4O2S — CID 111885139

IUPACtert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC=CCSCC/N=C(\NCC)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N4O2S/c1-6-11-22-12-10-18-13(16-7-2)17-8-9-19-14(20)21-15(3,4)5/h6H,1,7-12H2,2-5H3,(H,19,20)(H2,16,17,18)
InChIKeySEXIYBCDWMYWHN-UHFFFAOYSA-N
MW330.50 g/mol
LogP1.99
Rot. Bonds9

About tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111885139) has the molecular formula C15H30N4O2S and a molecular weight of 330.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111885139
Molecular FormulaC15H30N4O2S
Molecular Weight330.50 g/mol
Exact Mass330.21
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC=CCSCC/N=C(\NCC)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N4O2S/c1-6-11-22-12-10-18-13(16-7-2)17-8-9-19-14(20)21-15(3,4)5/h6H,1,7-12H2,2-5H3,(H,19,20)(H2,16,17,18)
InChIKeySEXIYBCDWMYWHN-UHFFFAOYSA-N
XLogP1.99
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 51.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111626194
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'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 111227718
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002
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
tert-butyl N-[2-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111891859
tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883691
tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884809

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate (CID 111885139) is tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate is C=CCSCC/N=C(\NCC)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is SEXIYBCDWMYWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S/c1-6-11-22-12-10-18-13(16-7-2)17-8-9-19-14(20)21-15(3,4)5/h6H,1,7-12H2,2-5H3,(H,19,20)(H2,16,17,18).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 330.50 g/mol, XLogP of 1.99, 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'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111885139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).