N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide

C14H30N4OS — CID 111610868

IUPACN-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CC(C)(C)SC)NCCNC(=O)C(C)C
InChIInChI=1S/C14H30N4OS/c1-7-15-13(18-10-14(4,5)20-6)17-9-8-16-12(19)11(2)3/h11H,7-10H2,1-6H3,(H,16,19)(H2,15,17,18)
InChIKeyHOVXSCCMYZNIHK-UHFFFAOYSA-N
MW302.49 g/mol
LogP1.46
Rot. Bonds8

About N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide

N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide (PubChem CID 111610868) has the molecular formula C14H30N4OS and a molecular weight of 302.49 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
PubChem CID111610868
Molecular FormulaC14H30N4OS
Molecular Weight302.49 g/mol
Exact Mass302.21
IUPAC NameN-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CC(C)(C)SC)NCCNC(=O)C(C)C
InChIInChI=1S/C14H30N4OS/c1-7-15-13(18-10-14(4,5)20-6)17-9-8-16-12(19)11(2)3/h11H,7-10H2,1-6H3,(H,16,19)(H2,15,17,18)
InChIKeyHOVXSCCMYZNIHK-UHFFFAOYSA-N
XLogP1.46
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 51.46
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

3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111609393
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111609351
N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111987239
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide
CID 111609942
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine
CID 111609594
N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111130141
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111609738
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610322
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111611486
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111609756
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610163

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide (CID 111610868) is N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide is CCN/C(=N\CC(C)(C)SC)NCCNC(=O)C(C)C.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide?
The InChIKey is HOVXSCCMYZNIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4OS/c1-7-15-13(18-10-14(4,5)20-6)17-9-8-16-12(19)11(2)3/h11H,7-10H2,1-6H3,(H,16,19)(H2,15,17,18).
What are the key properties of N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide?
N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 302.49 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111610868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).