N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide

C17H34N4O2S — CID 109436841

IUPACN-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C17H34N4O2S/c1-5-13(3)20-16(22)10-11-19-17(18-4)21-14-8-7-9-15(12-14)24(23)6-2/h13-15H,5-12H2,1-4H3,(H,20,22)(H2,18,19,21)
InChIKeyKCKWHLKBFBEMHE-UHFFFAOYSA-N
MW358.55 g/mol
LogP1.54
Rot. Bonds8

About N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 109436841) has the molecular formula C17H34N4O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID109436841
Molecular FormulaC17H34N4O2S
Molecular Weight358.55 g/mol
Exact Mass358.24
IUPAC NameN-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C17H34N4O2S/c1-5-13(3)20-16(22)10-11-19-17(18-4)21-14-8-7-9-15(12-14)24(23)6-2/h13-15H,5-12H2,1-4H3,(H,20,22)(H2,18,19,21)
InChIKeyKCKWHLKBFBEMHE-UHFFFAOYSA-N
XLogP1.54
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 51.54
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'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide (CID 109436841) is N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide is CCC(C)NC(=O)CCN/C(=N\C)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is KCKWHLKBFBEMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S/c1-5-13(3)20-16(22)10-11-19-17(18-4)21-14-8-7-9-15(12-14)24(23)6-2/h13-15H,5-12H2,1-4H3,(H,20,22)(H2,18,19,21).
What are the key properties of N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 358.55 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 109436841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).