N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide

C18H27N3O2S — CID 26161880

IUPACN-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)CCCC)c1
InChIInChI=1S/C18H27N3O2S/c1-3-5-7-12-16(22)19-14-9-8-10-15(13-14)20-18(24)21-17(23)11-6-4-2/h8-10,13H,3-7,11-12H2,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyQPROXEVEQFMEGJ-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.21
Rot. Bonds9

About N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide

N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide (PubChem CID 26161880) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
PubChem CID26161880
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)CCCC)c1
InChIInChI=1S/C18H27N3O2S/c1-3-5-7-12-16(22)19-14-9-8-10-15(13-14)20-18(24)21-17(23)11-6-4-2/h8-10,13H,3-7,11-12H2,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyQPROXEVEQFMEGJ-UHFFFAOYSA-N
XLogP4.21
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.21
H-Bond Donors ≤ 53
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-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide
CID 26161849
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 17204726
N-[(3-cyanophenyl)carbamothioyl]hexanamide
CID 4954024
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide
CID 26161868
N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787659
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172

Frequently Asked Questions

What is the IUPAC name of N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide?
The IUPAC name of N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide (CID 26161880) is N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide.
What is the SMILES notation for N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide?
The canonical SMILES for N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide is CCCCCC(=O)Nc1cccc(NC(=S)NC(=O)CCCC)c1.
What is the InChIKey of N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide?
The InChIKey is QPROXEVEQFMEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-3-5-7-12-16(22)19-14-9-8-10-15(13-14)20-18(24)21-17(23)11-6-4-2/h8-10,13H,3-7,11-12H2,1-2H3,(H,19,22)(H2,20,21,23,24).
What are the key properties of N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide?
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide has a molecular weight of 349.50 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide is sourced from PubChem (CID 26161880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).