N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide

C15H20N2O3S — CID 43097898

IUPACN-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
SMILESCC(OCC1CCCO1)C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H20N2O3S/c1-10(20-9-13-3-2-8-19-13)15(18)17-12-6-4-11(5-7-12)14(16)21/h4-7,10,13H,2-3,8-9H2,1H3,(H2,16,21)(H,17,18)
InChIKeyBQTLFBGDKISULY-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.84
Rot. Bonds6

About N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide

N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide (PubChem CID 43097898) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
PubChem CID43097898
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
SMILESCC(OCC1CCCO1)C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H20N2O3S/c1-10(20-9-13-3-2-8-19-13)15(18)17-12-6-4-11(5-7-12)14(16)21/h4-7,10,13H,2-3,8-9H2,1H3,(H2,16,21)(H,17,18)
InChIKeyBQTLFBGDKISULY-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
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

4-[[(2R)-2-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]benzoic acid
CID 97233672
N-(4-acetylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
CID 48845435
N-methyl-4-[[(2S)-2-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]benzamide
CID 95247449
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(oxolan-2-ylmethoxy)propanamide
CID 120566641
5-[2-(oxolan-2-ylmethoxy)propanoylamino]-1,3-benzoxazole-2-carboxamide
CID 126834368
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445362
(2R)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 94795987
N-(4-fluorophenoxy)-2-(oxolan-2-ylmethoxy)propanamide
CID 126834949
(2R)-2-[[(2R)-oxan-2-yl]methoxy]-N-[4-(2-oxo-1H-imidazol-3-yl)phenyl]propanamide
CID 94824353
3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid
CID 119219567
N-(3-chloro-4-piperidin-1-ylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
CID 48861457
4-fluoro-N'-[2-(oxolan-2-ylmethoxy)propanoyl]benzohydrazide
CID 47080643

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide?
The IUPAC name of N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide (CID 43097898) is N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide is CC(OCC1CCCO1)C(=O)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide?
The InChIKey is BQTLFBGDKISULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(20-9-13-3-2-8-19-13)15(18)17-12-6-4-11(5-7-12)14(16)21/h4-7,10,13H,2-3,8-9H2,1H3,(H2,16,21)(H,17,18).
What are the key properties of N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide?
N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide has a molecular weight of 308.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide is sourced from PubChem (CID 43097898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).