N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide

C16H23N3O2S — CID 2189927

IUPACN-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C16H23N3O2S/c1-4-5-9-14(20)17-12-7-6-8-13(10-12)18-16(22)19-15(21)11(2)3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,20)(H2,18,19,21,22)
InChIKeyFFIIKNXLLNWQEM-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.28
Rot. Bonds6

About N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide

N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide (PubChem CID 2189927) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide.

Molecular Properties

Compound NameN-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide
PubChem CID2189927
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C16H23N3O2S/c1-4-5-9-14(20)17-12-7-6-8-13(10-12)18-16(22)19-15(21)11(2)3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,20)(H2,18,19,21,22)
InChIKeyFFIIKNXLLNWQEM-UHFFFAOYSA-N
XLogP3.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.28
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

Merbarone
CID 4990817
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CID 853886
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CID 797446
N-[4-({[(cyclopropylcarbonyl)amino]carbothioyl}amino)phenyl]acetamide
CID 833425
N-{[(2-fluorophenyl)amino]carbonothioyl}-2-methylpropanamide
CID 801621
N-{[(2-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802282
N-{[(4-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802662
N-[(2-fluorophenyl)carbamothioyl]butanamide
CID 823795
N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide
CID 833925
N-(3-{[(propionylamino)carbonothioyl]amino}phenyl)benzamide
CID 884209
N-[(2-fluorophenyl)carbamothioyl]propanamide
CID 884339

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide?
The IUPAC name of N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide (CID 2189927) is N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide.
What is the SMILES notation for N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide?
The canonical SMILES for N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide is CCCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)C)c1.
What is the InChIKey of N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide?
The InChIKey is FFIIKNXLLNWQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-4-5-9-14(20)17-12-7-6-8-13(10-12)18-16(22)19-15(21)11(2)3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,20)(H2,18,19,21,22).
What are the key properties of N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide?
N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide has a molecular weight of 321.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]pentanamide is sourced from PubChem (CID 2189927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).