tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate

C16H34N4O2S — CID 111830847

IUPACtert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCSC
InChIInChI=1S/C16H34N4O2S/c1-8-17-14(18-9-10-23-7)19-11-13(12(2)3)20-15(21)22-16(4,5)6/h12-13H,8-11H2,1-7H3,(H,20,21)(H2,17,18,19)
InChIKeyIPSGXBDYIBCPAF-UHFFFAOYSA-N
MW346.54 g/mol
LogP2.45
Rot. Bonds8

About tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate (PubChem CID 111830847) has the molecular formula C16H34N4O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
PubChem CID111830847
Molecular FormulaC16H34N4O2S
Molecular Weight346.54 g/mol
Exact Mass346.24
IUPAC Nametert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCSC
InChIInChI=1S/C16H34N4O2S/c1-8-17-14(18-9-10-23-7)19-11-13(12(2)3)20-15(21)22-16(4,5)6/h12-13H,8-11H2,1-7H3,(H,20,21)(H2,17,18,19)
InChIKeyIPSGXBDYIBCPAF-UHFFFAOYSA-N
XLogP2.45
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 52.45
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-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 109472659
tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 111827331
tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828420
tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111626194
tert-butyl N-[2-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111891859
tert-butyl N-[1-[[amino-(tert-butylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 111812782
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide
CID 111828988
tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884343
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002
3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111344172
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate (CID 111830847) is tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate is CCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCSC.
What is the InChIKey of tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is IPSGXBDYIBCPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S/c1-8-17-14(18-9-10-23-7)19-11-13(12(2)3)20-15(21)22-16(4,5)6/h12-13H,8-11H2,1-7H3,(H,20,21)(H2,17,18,19).
What are the key properties of tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 346.54 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 111830847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).