1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide

C13H26N2O3S2 — CID 63245615

IUPAC1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
SMILESCCOCCS(=O)(=O)NC1(C(N)=S)CCC(CC)CC1
InChIInChI=1S/C13H26N2O3S2/c1-3-11-5-7-13(8-6-11,12(14)19)15-20(16,17)10-9-18-4-2/h11,15H,3-10H2,1-2H3,(H2,14,19)
InChIKeySGJDMFVGJDNNRP-UHFFFAOYSA-N
MW322.50 g/mol
LogP1.57
Rot. Bonds8

About 1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide

1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide (PubChem CID 63245615) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
PubChem CID63245615
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC Name1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
SMILESCCOCCS(=O)(=O)NC1(C(N)=S)CCC(CC)CC1
InChIInChI=1S/C13H26N2O3S2/c1-3-11-5-7-13(8-6-11,12(14)19)15-20(16,17)10-9-18-4-2/h11,15H,3-10H2,1-2H3,(H2,14,19)
InChIKeySGJDMFVGJDNNRP-UHFFFAOYSA-N
XLogP1.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide
CID 63245658
4-ethyl-N'-hydroxy-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carboximidamide
CID 76912725
1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
CID 114808157
4-ethyl-1-(propylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808155
1-(2-ethoxyethylsulfonylamino)cyclopentane-1-carboxylic acid
CID 63245506
1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122472
4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114815218
1-(2-ethoxyethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 55174686
1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61453926
N-(1-carbamothioyl-4-ethylcyclohexyl)-2-methoxy-2-methylpropanamide
CID 103020316
N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxy-N-ethylethanesulfonamide
CID 63245674
1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide
CID 63856598

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide (CID 63245615) is 1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide is CCOCCS(=O)(=O)NC1(C(N)=S)CCC(CC)CC1.
What is the InChIKey of 1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide?
The InChIKey is SGJDMFVGJDNNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S2/c1-3-11-5-7-13(8-6-11,12(14)19)15-20(16,17)10-9-18-4-2/h11,15H,3-10H2,1-2H3,(H2,14,19).
What are the key properties of 1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide?
1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide has a molecular weight of 322.50 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide is sourced from PubChem (CID 63245615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).