N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide

C17H25N3O2S — CID 17204726

IUPACN-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-5-6-10-14(21)20-16(23)19-13-9-7-8-12(11-13)18-15(22)17(2,3)4/h7-9,11H,5-6,10H2,1-4H3,(H,18,22)(H2,19,20,21,23)
InChIKeyJBZOTTFAZJFUJY-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.67
Rot. Bonds5

About N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide

N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide (PubChem CID 17204726) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide
PubChem CID17204726
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-5-6-10-14(21)20-16(23)19-13-9-7-8-12(11-13)18-15(22)17(2,3)4/h7-9,11H,5-6,10H2,1-4H3,(H,18,22)(H2,19,20,21,23)
InChIKeyJBZOTTFAZJFUJY-UHFFFAOYSA-N
XLogP3.67
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17204688
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-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
CID 17199208
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014
N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide
CID 17204695

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide?
The IUPAC name of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide (CID 17204726) is N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide?
The canonical SMILES for N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)Nc1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide?
The InChIKey is JBZOTTFAZJFUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-5-6-10-14(21)20-16(23)19-13-9-7-8-12(11-13)18-15(22)17(2,3)4/h7-9,11H,5-6,10H2,1-4H3,(H,18,22)(H2,19,20,21,23).
What are the key properties of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide?
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide has a molecular weight of 335.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide is sourced from PubChem (CID 17204726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).