bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride

C38H47ClN8O3S2 — CID 126465889

IUPACbis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride
SMILESCN(C)CC(=O)N1c2ccccc2CCc2ccc(NC(N)=S)cc21.CN(C)CC(=O)N1c2ccccc2CCc2ccc(NC(N)=S)cc21.Cl.O
InChIInChI=1S/2C19H22N4OS.ClH.H2O/c2*1-22(2)12-18(24)23-16-6-4-3-5-13(16)7-8-14-9-10-15(11-17(14)23)21-19(20)25;;/h2*3-6,9-11H,7-8,12H2,1-2H3,(H3,20,21,25);1H;1H2
InChIKeyAGJHQFQFYHPITN-UHFFFAOYSA-N
MW763.43 g/mol
LogP4.93
Rot. Bonds6

About bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride

bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride (PubChem CID 126465889) has the molecular formula C38H47ClN8O3S2 and a molecular weight of 763.43 g/mol. Its IUPAC name is bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride.

Molecular Properties

Compound Namebis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride
PubChem CID126465889
Molecular FormulaC38H47ClN8O3S2
Molecular Weight763.43 g/mol
Exact Mass762.29
IUPAC Namebis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride
SMILESCN(C)CC(=O)N1c2ccccc2CCc2ccc(NC(N)=S)cc21.CN(C)CC(=O)N1c2ccccc2CCc2ccc(NC(N)=S)cc21.Cl.O
InChIInChI=1S/2C19H22N4OS.ClH.H2O/c2*1-22(2)12-18(24)23-16-6-4-3-5-13(16)7-8-14-9-10-15(11-17(14)23)21-19(20)25;;/h2*3-6,9-11H,7-8,12H2,1-2H3,(H3,20,21,25);1H;1H2
InChIKeyAGJHQFQFYHPITN-UHFFFAOYSA-N
XLogP4.93
TPSA154.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.43
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride?
The IUPAC name of bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride (CID 126465889) is bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride.
What is the SMILES notation for bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride?
The canonical SMILES for bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride is CN(C)CC(=O)N1c2ccccc2CCc2ccc(NC(N)=S)cc21.CN(C)CC(=O)N1c2ccccc2CCc2ccc(NC(N)=S)cc21.Cl.O.
What is the InChIKey of bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride?
The InChIKey is AGJHQFQFYHPITN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H22N4OS.ClH.H2O/c2*1-22(2)12-18(24)23-16-6-4-3-5-13(16)7-8-14-9-10-15(11-17(14)23)21-19(20)25;;/h2*3-6,9-11H,7-8,12H2,1-2H3,(H3,20,21,25);1H;1H2.
What are the key properties of bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride?
bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride has a molecular weight of 763.43 g/mol, XLogP of 4.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride is sourced from PubChem (CID 126465889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).