2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide

C15H31IN4O2S — CID 109437628

IUPAC2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-4-9-17-14(20)11-18-15(16-3)19-12-7-6-8-13(10-12)22(21)5-2;/h12-13H,4-11H2,1-3H3,(H,17,20)(H2,16,18,19);1H
InChIKeyQFBBWMGABJWPQM-UHFFFAOYSA-N
MW458.41 g/mol
LogP1.38
Rot. Bonds7

About 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide

2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide (PubChem CID 109437628) has the molecular formula C15H31IN4O2S and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
PubChem CID109437628
Molecular FormulaC15H31IN4O2S
Molecular Weight458.41 g/mol
Exact Mass458.12
IUPAC Name2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-4-9-17-14(20)11-18-15(16-3)19-12-7-6-8-13(10-12)22(21)5-2;/h12-13H,4-11H2,1-3H3,(H,17,20)(H2,16,18,19);1H
InChIKeyQFBBWMGABJWPQM-UHFFFAOYSA-N
XLogP1.38
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109437520
2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 109437521
2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109438562
2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 109438563
N-methyl-2-[[N'-methyl-N-(3-methylsulfanylcyclohexyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 112056394
N-methyl-2-[[N'-methyl-N-(3-methylsulfanylcyclohexyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 112056395
2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 112058038
2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112058039
2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 112058046
N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109436840
N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 109436841
3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109436844

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide (CID 109437628) is 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)CN/C(=N\C)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The InChIKey is QFBBWMGABJWPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S.HI/c1-4-9-17-14(20)11-18-15(16-3)19-12-7-6-8-13(10-12)22(21)5-2;/h12-13H,4-11H2,1-3H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 109437628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).