1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea

C26H23ClN4OS — CID 59714459

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea
SMILESCN1C(=O)C(NC(=S)NC2Cc3ccccc3C2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C26H23ClN4OS/c1-31-22-12-11-19(27)15-21(22)23(16-7-3-2-4-8-16)29-24(25(31)32)30-26(33)28-20-13-17-9-5-6-10-18(17)14-20/h2-12,15,20,24H,13-14H2,1H3,(H2,28,30,33)
InChIKeyCLVWBPSCYBYPFH-UHFFFAOYSA-N
MW475.02 g/mol
LogP4.11
Rot. Bonds3

About 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea (PubChem CID 59714459) has the molecular formula C26H23ClN4OS and a molecular weight of 475.02 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea
PubChem CID59714459
Molecular FormulaC26H23ClN4OS
Molecular Weight475.02 g/mol
Exact Mass474.13
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea
SMILESCN1C(=O)C(NC(=S)NC2Cc3ccccc3C2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C26H23ClN4OS/c1-31-22-12-11-19(27)15-21(22)23(16-7-3-2-4-8-16)29-24(25(31)32)30-26(33)28-20-13-17-9-5-6-10-18(17)14-20/h2-12,15,20,24H,13-14H2,1H3,(H2,28,30,33)
InChIKeyCLVWBPSCYBYPFH-UHFFFAOYSA-N
XLogP4.11
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea (CID 59714459) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea is CN1C(=O)C(NC(=S)NC2Cc3ccccc3C2)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea?
The InChIKey is CLVWBPSCYBYPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4OS/c1-31-22-12-11-19(27)15-21(22)23(16-7-3-2-4-8-16)29-24(25(31)32)30-26(33)28-20-13-17-9-5-6-10-18(17)14-20/h2-12,15,20,24H,13-14H2,1H3,(H2,28,30,33).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea has a molecular weight of 475.02 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea is sourced from PubChem (CID 59714459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).