N-butyl-2-(4-carbamothioylphenoxy)propanamide

C14H20N2O2S — CID 43116867

IUPACN-butyl-2-(4-carbamothioylphenoxy)propanamide
SMILESCCCCNC(=O)C(C)Oc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-4-9-16-14(17)10(2)18-12-7-5-11(6-8-12)13(15)19/h5-8,10H,3-4,9H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyKDUAFXAPFFKHOE-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.00
Rot. Bonds7

About N-butyl-2-(4-carbamothioylphenoxy)propanamide

N-butyl-2-(4-carbamothioylphenoxy)propanamide (PubChem CID 43116867) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-butyl-2-(4-carbamothioylphenoxy)propanamide.

Molecular Properties

Compound NameN-butyl-2-(4-carbamothioylphenoxy)propanamide
PubChem CID43116867
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-butyl-2-(4-carbamothioylphenoxy)propanamide
SMILESCCCCNC(=O)C(C)Oc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-4-9-16-14(17)10(2)18-12-7-5-11(6-8-12)13(15)19/h5-8,10H,3-4,9H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyKDUAFXAPFFKHOE-UHFFFAOYSA-N
XLogP2.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.00
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

2-(4-carbamothioylphenoxy)-N-(2-methoxyethyl)propanamide
CID 43116881
methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate
CID 60718466
(2S)-N-butyl-2-(4-methoxyphenoxy)propanamide
CID 42082748
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
N-butyl-2-(4-iodophenoxy)propanamide
CID 60718400
N-butyl-2-[4-(2-hydroxypropyl)phenoxy]propanamide
CID 115495782
N-pentyl-2-(4-propan-2-ylphenoxy)propanamide
CID 64763482
N-butyl-2-[4-(3-hydroxybutyl)phenoxy]propanamide
CID 43504088
2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide
CID 43116873
2-(4-carbamothioylphenoxy)-N-phenylpropanamide
CID 43116878
N-butyl-2-(3-fluoro-4-methylphenoxy)propanamide
CID 107171439
2-(4-fluorophenoxy)-N-propylpropanamide
CID 21366860

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-carbamothioylphenoxy)propanamide?
The IUPAC name of N-butyl-2-(4-carbamothioylphenoxy)propanamide (CID 43116867) is N-butyl-2-(4-carbamothioylphenoxy)propanamide.
What is the SMILES notation for N-butyl-2-(4-carbamothioylphenoxy)propanamide?
The canonical SMILES for N-butyl-2-(4-carbamothioylphenoxy)propanamide is CCCCNC(=O)C(C)Oc1ccc(C(N)=S)cc1.
What is the InChIKey of N-butyl-2-(4-carbamothioylphenoxy)propanamide?
The InChIKey is KDUAFXAPFFKHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-4-9-16-14(17)10(2)18-12-7-5-11(6-8-12)13(15)19/h5-8,10H,3-4,9H2,1-2H3,(H2,15,19)(H,16,17).
What are the key properties of N-butyl-2-(4-carbamothioylphenoxy)propanamide?
N-butyl-2-(4-carbamothioylphenoxy)propanamide has a molecular weight of 280.39 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-carbamothioylphenoxy)propanamide is sourced from PubChem (CID 43116867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).