N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea

C35H26N6O5S2 — CID 161493721

IUPACN-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea
SMILESNC(=S)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2.O=C(NC(=S)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1ccccc1
InChIInChI=1S/C21H15N3O3S.C14H11N3O2S/c25-19(13-6-2-1-3-7-13)24-21(28)22-14-10-11-17-15(12-14)20(26)23-16-8-4-5-9-18(16)27-17;15-14(20)16-8-5-6-11-9(7-8)13(18)17-10-3-1-2-4-12(10)19-11/h1-12H,(H,23,26)(H2,22,24,25,28);1-7H,(H,17,18)(H3,15,16,20)
InChIKeyWFXVYURSTDCHJT-UHFFFAOYSA-N
MW674.76 g/mol
LogP6.87
Rot. Bonds3

About N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea

N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea (PubChem CID 161493721) has the molecular formula C35H26N6O5S2 and a molecular weight of 674.76 g/mol. Its IUPAC name is N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea.

Molecular Properties

Compound NameN-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea
PubChem CID161493721
Molecular FormulaC35H26N6O5S2
Molecular Weight674.76 g/mol
Exact Mass674.14
IUPAC NameN-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea
SMILESNC(=S)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2.O=C(NC(=S)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1ccccc1
InChIInChI=1S/C21H15N3O3S.C14H11N3O2S/c25-19(13-6-2-1-3-7-13)24-21(28)22-14-10-11-17-15(12-14)20(26)23-16-8-4-5-9-18(16)27-17;15-14(20)16-8-5-6-11-9(7-8)13(18)17-10-3-1-2-4-12(10)19-11/h1-12H,(H,23,26)(H2,22,24,25,28);1-7H,(H,17,18)(H3,15,16,20)
InChIKeyWFXVYURSTDCHJT-UHFFFAOYSA-N
XLogP6.87
TPSA155.84 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 56.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide
CID 158654357
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571394
2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947389
N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
CID 146648080
N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide
CID 16801905
3-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947544
3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947707
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 5297680
N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 16820512
3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947451
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726

Frequently Asked Questions

What is the IUPAC name of N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea?
The IUPAC name of N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea (CID 161493721) is N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea.
What is the SMILES notation for N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea?
The canonical SMILES for N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea is NC(=S)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2.O=C(NC(=S)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1ccccc1.
What is the InChIKey of N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea?
The InChIKey is WFXVYURSTDCHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S.C14H11N3O2S/c25-19(13-6-2-1-3-7-13)24-21(28)22-14-10-11-17-15(12-14)20(26)23-16-8-4-5-9-18(16)27-17;15-14(20)16-8-5-6-11-9(7-8)13(18)17-10-3-1-2-4-12(10)19-11/h1-12H,(H,23,26)(H2,22,24,25,28);1-7H,(H,17,18)(H3,15,16,20).
What are the key properties of N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea?
N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea has a molecular weight of 674.76 g/mol, XLogP of 6.87, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea is sourced from PubChem (CID 161493721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).