N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide

C20H29N3O2S — CID 17196671

IUPACN-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H29N3O2S/c1-2-3-4-5-6-9-18(24)22-20(26)21-17-12-10-16(11-13-17)19(25)23-14-7-8-15-23/h10-13H,2-9,14-15H2,1H3,(H2,21,22,24,26)
InChIKeyILAUBXCSILUUEM-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.10
Rot. Bonds8

About N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide

N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide (PubChem CID 17196671) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide
PubChem CID17196671
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC NameN-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H29N3O2S/c1-2-3-4-5-6-9-18(24)22-20(26)21-17-12-10-16(11-13-17)19(25)23-14-7-8-15-23/h10-13H,2-9,14-15H2,1H3,(H2,21,22,24,26)
InChIKeyILAUBXCSILUUEM-UHFFFAOYSA-N
XLogP4.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide
CID 22780944
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
N,N'-bis[4-(piperidine-1-carbonyl)phenyl]nonanediamide
CID 43878316
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789040
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999

Frequently Asked Questions

What is the IUPAC name of N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide?
The IUPAC name of N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide (CID 17196671) is N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide.
What is the SMILES notation for N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide?
The canonical SMILES for N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide?
The InChIKey is ILAUBXCSILUUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-2-3-4-5-6-9-18(24)22-20(26)21-17-12-10-16(11-13-17)19(25)23-14-7-8-15-23/h10-13H,2-9,14-15H2,1H3,(H2,21,22,24,26).
What are the key properties of N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide?
N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide has a molecular weight of 375.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide is sourced from PubChem (CID 17196671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).