N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

C16H32N4OS — CID 111997755

IUPACN-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCSC1CCCC(N/C(=N/C)NCCNC(=O)C(C)C)C1
InChIInChI=1S/C16H32N4OS/c1-5-22-14-8-6-7-13(11-14)20-16(17-4)19-10-9-18-15(21)12(2)3/h12-14H,5-11H2,1-4H3,(H,18,21)(H2,17,19,20)
InChIKeyYRCIEQGZQIIDHX-UHFFFAOYSA-N
MW328.53 g/mol
LogP1.99
Rot. Bonds7

About N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (PubChem CID 111997755) has the molecular formula C16H32N4OS and a molecular weight of 328.53 g/mol. Its IUPAC name is N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
PubChem CID111997755
Molecular FormulaC16H32N4OS
Molecular Weight328.53 g/mol
Exact Mass328.23
IUPAC NameN-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCSC1CCCC(N/C(=N/C)NCCNC(=O)C(C)C)C1
InChIInChI=1S/C16H32N4OS/c1-5-22-14-8-6-7-13(11-14)20-16(17-4)19-10-9-18-15(21)12(2)3/h12-14H,5-11H2,1-4H3,(H,18,21)(H2,17,19,20)
InChIKeyYRCIEQGZQIIDHX-UHFFFAOYSA-N
XLogP1.99
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 51.99
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

1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclohexyl)-2-methylguanidine
CID 111997391
N-[2-[[N-(3,5-dimethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111995625
1-[2-(diethylsulfamoyl)ethyl]-3-(3-ethylsulfanylcyclopentyl)-2-methylguanidine
CID 111996791
2-[[butylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042558
tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 111993223
1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406376
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042569
2-amino-N-(3-ethylsulfanylcyclohexyl)acetamide;hydrochloride
CID 119343755
2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042587
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111997299
N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111997485

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (CID 111997755) is N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is CCSC1CCCC(N/C(=N/C)NCCNC(=O)C(C)C)C1.
What is the InChIKey of N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The InChIKey is YRCIEQGZQIIDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4OS/c1-5-22-14-8-6-7-13(11-14)20-16(17-4)19-10-9-18-15(21)12(2)3/h12-14H,5-11H2,1-4H3,(H,18,21)(H2,17,19,20).
What are the key properties of N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 328.53 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111997755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).