N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide

C15H20N2O3S — CID 61287787

IUPACN-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide
SMILESNC(=S)c1ccc(NC(=O)CCOC2CCOCC2)cc1
InChIInChI=1S/C15H20N2O3S/c16-15(21)11-1-3-12(4-2-11)17-14(18)7-10-20-13-5-8-19-9-6-13/h1-4,13H,5-10H2,(H2,16,21)(H,17,18)
InChIKeyHEBQCDKJVAABEH-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.85
Rot. Bonds6

About N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide

N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide (PubChem CID 61287787) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide
PubChem CID61287787
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide
SMILESNC(=S)c1ccc(NC(=O)CCOC2CCOCC2)cc1
InChIInChI=1S/C15H20N2O3S/c16-15(21)11-1-3-12(4-2-11)17-14(18)7-10-20-13-5-8-19-9-6-13/h1-4,13H,5-10H2,(H2,16,21)(H,17,18)
InChIKeyHEBQCDKJVAABEH-UHFFFAOYSA-N
XLogP1.85
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioylphenyl)-3-(oxolan-3-yloxy)propanamide
CID 63556653
N-(4-aminophenyl)-4-(oxan-4-yloxy)butanamide
CID 61289162
N-[4-(aminomethyl)phenyl]-3-(oxolan-3-yloxy)propanamide
CID 55218945
N-(3-carbamothioylphenyl)-2-(oxan-4-yloxy)acetamide
CID 61287173
N-[4-(aminomethyl)phenyl]-3-cyclopentyloxypropanamide
CID 16788868
N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide
CID 103533739
N-(4-bromophenyl)-3-piperidin-4-yloxypropanamide
CID 63877337
4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
CID 119353332
N-phenyl-3-piperidin-4-yloxypropanamide
CID 63877329
N-(4-amino-2-methoxyphenyl)-3-(oxan-4-yloxy)propanamide
CID 61286331
N-(4-cyanophenyl)-3-piperidin-4-yloxypropanamide
CID 63875090
4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide
CID 63557243

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide?
The IUPAC name of N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide (CID 61287787) is N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide is NC(=S)c1ccc(NC(=O)CCOC2CCOCC2)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide?
The InChIKey is HEBQCDKJVAABEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c16-15(21)11-1-3-12(4-2-11)17-14(18)7-10-20-13-5-8-19-9-6-13/h1-4,13H,5-10H2,(H2,16,21)(H,17,18).
What are the key properties of N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide?
N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide has a molecular weight of 308.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide is sourced from PubChem (CID 61287787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).