N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide

C18H26N2O3S — CID 17130720

IUPACN-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide
SMILESCCOCCOc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C18H26N2O3S/c1-2-22-12-13-23-16-10-8-15(9-11-16)19-18(24)20-17(21)14-6-4-3-5-7-14/h8-11,14H,2-7,12-13H2,1H3,(H2,19,20,21,24)
InChIKeyOTUMHIBSTFGJRE-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.50
Rot. Bonds7

About N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide

N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide (PubChem CID 17130720) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide
PubChem CID17130720
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide
SMILESCCOCCOc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C18H26N2O3S/c1-2-22-12-13-23-16-10-8-15(9-11-16)19-18(24)20-17(21)14-6-4-3-5-7-14/h8-11,14H,2-7,12-13H2,1H3,(H2,19,20,21,24)
InChIKeyOTUMHIBSTFGJRE-UHFFFAOYSA-N
XLogP3.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.50
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

N-[(4-propoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4943225
N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 4951619
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
2-[cyclohexyl(methyl)amino]-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 54817207
N-(cyclohexylcarbamothioyl)-4-(2-ethoxyethoxy)benzamide
CID 17112920
2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17188787
N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924375
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140065
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
N-[4-(2-(113C)ethoxyethoxy)phenyl]acetamide
CID 54301804
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide (CID 17130720) is N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide is CCOCCOc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide?
The InChIKey is OTUMHIBSTFGJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-2-22-12-13-23-16-10-8-15(9-11-16)19-18(24)20-17(21)14-6-4-3-5-7-14/h8-11,14H,2-7,12-13H2,1H3,(H2,19,20,21,24).
What are the key properties of N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide?
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide has a molecular weight of 350.48 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 17130720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).