N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide

C15H14N2OS — CID 134094787

IUPACN-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCOc2ccccc21
InChIInChI=1S/C15H14N2OS/c19-15(16-12-6-2-1-3-7-12)17-10-11-18-14-9-5-4-8-13(14)17/h1-9H,10-11H2,(H,16,19)
InChIKeyOKQDYWWUWWNJFS-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.28
Rot. Bonds1

About N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide

N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide (PubChem CID 134094787) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide.

Molecular Properties

Compound NameN-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
PubChem CID134094787
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC NameN-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCOc2ccccc21
InChIInChI=1S/C15H14N2OS/c19-15(16-12-6-2-1-3-7-12)17-10-11-18-14-9-5-4-8-13(14)17/h1-9H,10-11H2,(H,16,19)
InChIKeyOKQDYWWUWWNJFS-UHFFFAOYSA-N
XLogP3.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide
CID 116509884
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
N-phenylmorpholine-4-carbothioamide
CID 139054920
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 31921302
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile
CID 83752827
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
N-(1-anilino-1-oxopropan-2-yl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-propylbutanamide
CID 56583049
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
CID 112727331
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521341

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
The IUPAC name of N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide (CID 134094787) is N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide.
What is the SMILES notation for N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
The canonical SMILES for N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide is S=C(Nc1ccccc1)N1CCOc2ccccc21.
What is the InChIKey of N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
The InChIKey is OKQDYWWUWWNJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c19-15(16-12-6-2-1-3-7-12)17-10-11-18-14-9-5-4-8-13(14)17/h1-9H,10-11H2,(H,16,19).
What are the key properties of N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide has a molecular weight of 270.36 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide is sourced from PubChem (CID 134094787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).