2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide

C12H26N4OS — CID 111346329

IUPAC2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(/NCCNC(=O)C(C)(C)C)NCCSC
InChIInChI=1S/C12H26N4OS/c1-12(2,3)10(17)14-6-7-15-11(13-4)16-8-9-18-5/h6-9H2,1-5H3,(H,14,17)(H2,13,15,16)
InChIKeySLZCHWYGWQCDIY-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.68
Rot. Bonds6

About 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide

2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide (PubChem CID 111346329) has the molecular formula C12H26N4OS and a molecular weight of 274.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide
PubChem CID111346329
Molecular FormulaC12H26N4OS
Molecular Weight274.43 g/mol
Exact Mass274.18
IUPAC Name2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(/NCCNC(=O)C(C)(C)C)NCCSC
InChIInChI=1S/C12H26N4OS/c1-12(2,3)10(17)14-6-7-15-11(13-4)16-8-9-18-5/h6-9H2,1-5H3,(H,14,17)(H2,13,15,16)
InChIKeySLZCHWYGWQCDIY-UHFFFAOYSA-N
XLogP0.68
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide
CID 111152372
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110930444
2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide
CID 109471271
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methylsulfanylethyl)guanidine
CID 111611514
1-(2-cyclopropylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111604908
N,N-dimethyl-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide
CID 111344577
N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111626478
2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine
CID 111343719
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111709518
3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111345278
2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid
CID 82820736

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide (CID 111346329) is 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide is C/N=C(/NCCNC(=O)C(C)(C)C)NCCSC.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide?
The InChIKey is SLZCHWYGWQCDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4OS/c1-12(2,3)10(17)14-6-7-15-11(13-4)16-8-9-18-5/h6-9H2,1-5H3,(H,14,17)(H2,13,15,16).
What are the key properties of 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide?
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide has a molecular weight of 274.43 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 111346329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).