N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide

C17H24N2OS — CID 65018764

IUPACN-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide
SMILESNC(=S)c1ccc(CNC(=O)C2CCCCCCC2)cc1
InChIInChI=1S/C17H24N2OS/c18-16(21)14-10-8-13(9-11-14)12-19-17(20)15-6-4-2-1-3-5-7-15/h8-11,15H,1-7,12H2,(H2,18,21)(H,19,20)
InChIKeyTVQUZBJZEXBCSC-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.30
Rot. Bonds4

About N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide

N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide (PubChem CID 65018764) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide
PubChem CID65018764
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC NameN-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide
SMILESNC(=S)c1ccc(CNC(=O)C2CCCCCCC2)cc1
InChIInChI=1S/C17H24N2OS/c18-16(21)14-10-8-13(9-11-14)12-19-17(20)15-6-4-2-1-3-5-7-15/h8-11,15H,1-7,12H2,(H2,18,21)(H,19,20)
InChIKeyTVQUZBJZEXBCSC-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-aminoethyl)phenyl]methyl]cyclooctanecarboxamide
CID 65022816
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554
N-[(4-sulfamoylphenyl)methyl]cycloheptanecarboxamide
CID 10470657
N-(2-aminoethyl)-4-[(cyclopentanecarbonylamino)methyl]benzamide;hydrochloride
CID 119384153
N-benzylcyclopentanecarboxamide
CID 835634
N-[[4-(piperazine-1-carbonyl)phenyl]methyl]cyclohexanecarboxamide
CID 39162933
N-[(4-carbamothioyl-2-fluorophenyl)methyl]cyclopentanecarboxamide
CID 63359331
N-[[4-(hydroxymethyl)phenyl]methyl]cyclobutanecarboxamide
CID 107231476
4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid
CID 45423811
N-[[4-(4-aminopiperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide;hydrochloride
CID 119375294
N-(1H-pyrrol-3-ylmethyl)cycloheptanecarboxamide
CID 106385859
N-benzylcyclobutanecarboxamide
CID 730128

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide (CID 65018764) is N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide is NC(=S)c1ccc(CNC(=O)C2CCCCCCC2)cc1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide?
The InChIKey is TVQUZBJZEXBCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c18-16(21)14-10-8-13(9-11-14)12-19-17(20)15-6-4-2-1-3-5-7-15/h8-11,15H,1-7,12H2,(H2,18,21)(H,19,20).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide?
N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide has a molecular weight of 304.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide is sourced from PubChem (CID 65018764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).