N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide

C13H26N4OS — CID 111529367

IUPACN,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)N(C)C)NC1CCC(SC)C1
InChIInChI=1S/C13H26N4OS/c1-14-13(15-8-7-12(18)17(2)3)16-10-5-6-11(9-10)19-4/h10-11H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyPNOKHWAOGPFTBF-UHFFFAOYSA-N
MW286.44 g/mol
LogP0.91
Rot. Bonds5

About N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide

N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide (PubChem CID 111529367) has the molecular formula C13H26N4OS and a molecular weight of 286.44 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
PubChem CID111529367
Molecular FormulaC13H26N4OS
Molecular Weight286.44 g/mol
Exact Mass286.18
IUPAC NameN,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)N(C)C)NC1CCC(SC)C1
InChIInChI=1S/C13H26N4OS/c1-14-13(15-8-7-12(18)17(2)3)16-10-5-6-11(9-10)19-4/h10-11H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyPNOKHWAOGPFTBF-UHFFFAOYSA-N
XLogP0.91
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111528662
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111529092
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528345
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530752
N-tert-butyl-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide
CID 111529183
2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038646
tert-butyl 3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696
N-tert-butyl-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111529182
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111530620

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide (CID 111529367) is N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)N(C)C)NC1CCC(SC)C1.
What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide?
The InChIKey is PNOKHWAOGPFTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4OS/c1-14-13(15-8-7-12(18)17(2)3)16-10-5-6-11(9-10)19-4/h10-11H,5-9H2,1-4H3,(H2,14,15,16).
What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide?
N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide has a molecular weight of 286.44 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111529367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).