1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea

C18H18N4O3S — CID 24644106

IUPAC1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea
SMILESO=C(CCN1C(=O)COc2ccccc21)NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H18N4O3S/c23-16(20-21-18(26)19-13-6-2-1-3-7-13)10-11-22-14-8-4-5-9-15(14)25-12-17(22)24/h1-9H,10-12H2,(H,20,23)(H2,19,21,26)
InChIKeyMEZBVHQWHJKJLT-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.82
Rot. Bonds4

About 1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea

1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea (PubChem CID 24644106) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea
PubChem CID24644106
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea
SMILESO=C(CCN1C(=O)COc2ccccc21)NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H18N4O3S/c23-16(20-21-18(26)19-13-6-2-1-3-7-13)10-11-22-14-8-4-5-9-15(14)25-12-17(22)24/h1-9H,10-12H2,(H,20,23)(H2,19,21,26)
InChIKeyMEZBVHQWHJKJLT-UHFFFAOYSA-N
XLogP1.82
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea
CID 9150470
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylphenyl)propanamide
CID 17488541
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
N-(2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191658
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine
CID 111465146
N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]quinoline-2-carbohydrazide
CID 35069219
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
N-(2,3-dihydro-1H-inden-5-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9192840
3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide
CID 55386609

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea?
The IUPAC name of 1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea (CID 24644106) is 1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea.
What is the SMILES notation for 1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea?
The canonical SMILES for 1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea is O=C(CCN1C(=O)COc2ccccc21)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea?
The InChIKey is MEZBVHQWHJKJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c23-16(20-21-18(26)19-13-6-2-1-3-7-13)10-11-22-14-8-4-5-9-15(14)25-12-17(22)24/h1-9H,10-12H2,(H,20,23)(H2,19,21,26).
What are the key properties of 1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea?
1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea has a molecular weight of 370.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea is sourced from PubChem (CID 24644106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).