N-[3-(acetylcarbamothioylamino)phenyl]pentanamide

C14H19N3O2S — CID 2187316

IUPACN-[3-(acetylcarbamothioylamino)phenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(NC(=S)NC(C)=O)c1
InChIInChI=1S/C14H19N3O2S/c1-3-4-8-13(19)16-11-6-5-7-12(9-11)17-14(20)15-10(2)18/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)(H2,15,17,18,20)
InChIKeyFMFFBYHQSXYAQR-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.65
Rot. Bonds5

About N-[3-(acetylcarbamothioylamino)phenyl]pentanamide

N-[3-(acetylcarbamothioylamino)phenyl]pentanamide (PubChem CID 2187316) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-[3-(acetylcarbamothioylamino)phenyl]pentanamide.

Molecular Properties

Compound NameN-[3-(acetylcarbamothioylamino)phenyl]pentanamide
PubChem CID2187316
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-[3-(acetylcarbamothioylamino)phenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(NC(=S)NC(C)=O)c1
InChIInChI=1S/C14H19N3O2S/c1-3-4-8-13(19)16-11-6-5-7-12(9-11)17-14(20)15-10(2)18/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)(H2,15,17,18,20)
InChIKeyFMFFBYHQSXYAQR-UHFFFAOYSA-N
XLogP2.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.65
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
N-(3-Aminophenyl)propanamide
CID 89953
N-((Phenylamino)carbonyl)acetamide
CID 66877
N,N'-1,3-Phenylenebis(acetamide)
CID 82506
1-Acetyl-3-phenyl-2-thiourea
CID 853886
Acetamide, N-(3-isothiocyanatophenyl)-
CID 18444
N-(3-(carbamoylamino)phenyl)acetamide
CID 828139
N-[4-({[(cyclopropylcarbonyl)amino]carbothioyl}amino)phenyl]acetamide
CID 833425
N-[(2-fluorophenyl)carbamothioyl]acetamide
CID 2235536
N-[3-(propylcarbamoylamino)phenyl]acetamide
CID 6468901
ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 2196048
6-Methyl-1-phenyl-2-sulfanylidenepyrimidin-4-one
CID 3239037

Frequently Asked Questions

What is the IUPAC name of N-[3-(acetylcarbamothioylamino)phenyl]pentanamide?
The IUPAC name of N-[3-(acetylcarbamothioylamino)phenyl]pentanamide (CID 2187316) is N-[3-(acetylcarbamothioylamino)phenyl]pentanamide.
What is the SMILES notation for N-[3-(acetylcarbamothioylamino)phenyl]pentanamide?
The canonical SMILES for N-[3-(acetylcarbamothioylamino)phenyl]pentanamide is CCCCC(=O)Nc1cccc(NC(=S)NC(C)=O)c1.
What is the InChIKey of N-[3-(acetylcarbamothioylamino)phenyl]pentanamide?
The InChIKey is FMFFBYHQSXYAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-4-8-13(19)16-11-6-5-7-12(9-11)17-14(20)15-10(2)18/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)(H2,15,17,18,20).
What are the key properties of N-[3-(acetylcarbamothioylamino)phenyl]pentanamide?
N-[3-(acetylcarbamothioylamino)phenyl]pentanamide has a molecular weight of 293.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(acetylcarbamothioylamino)phenyl]pentanamide is sourced from PubChem (CID 2187316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).