N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide

C19H27N3O2S — CID 54789366

IUPACN-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C19H27N3O2S/c1-2-3-4-5-12-17(23)21-19(25)20-16-11-7-6-10-15(16)18(24)22-13-8-9-14-22/h6-7,10-11H,2-5,8-9,12-14H2,1H3,(H2,20,21,23,25)
InChIKeyWUACKMANABBUHW-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.71
Rot. Bonds7

About N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide

N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide (PubChem CID 54789366) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide.

Molecular Properties

Compound NameN-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
PubChem CID54789366
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C19H27N3O2S/c1-2-3-4-5-12-17(23)21-19(25)20-16-11-7-6-10-15(16)18(24)22-13-8-9-14-22/h6-7,10-11H,2-5,8-9,12-14H2,1H3,(H2,20,21,23,25)
InChIKeyWUACKMANABBUHW-UHFFFAOYSA-N
XLogP3.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.71
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-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789040
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]tetradecanamide
CID 54791918
N-[2-(azepane-1-carbonyl)phenyl]octanamide
CID 4958626
N-[2-(piperidine-1-carbonyl)phenyl]hexanamide
CID 4953779
N-[2-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 30336776
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
N,N'-bis[2-(piperidine-1-carbonyl)phenyl]decanediamide
CID 17080136
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942705
N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide
CID 17196671
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide
CID 54786796
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4937998
N-(naphthalen-1-ylcarbamothioyl)undecanamide
CID 166518646

Frequently Asked Questions

What is the IUPAC name of N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide?
The IUPAC name of N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide (CID 54789366) is N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide.
What is the SMILES notation for N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide?
The canonical SMILES for N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide is CCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCCC1.
What is the InChIKey of N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide?
The InChIKey is WUACKMANABBUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-2-3-4-5-12-17(23)21-19(25)20-16-11-7-6-10-15(16)18(24)22-13-8-9-14-22/h6-7,10-11H,2-5,8-9,12-14H2,1H3,(H2,20,21,23,25).
What are the key properties of N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide?
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide has a molecular weight of 361.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide is sourced from PubChem (CID 54789366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).