1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea

C22H16BrCl2N5OS — CID 59713574

IUPAC1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
SMILESCN1C(=O)C(NC(=S)Nc2ccc(Br)cn2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C22H16BrCl2N5OS/c1-30-17-8-7-13(24)10-15(17)19(14-4-2-3-5-16(14)25)28-20(21(30)31)29-22(32)27-18-9-6-12(23)11-26-18/h2-11,20H,1H3,(H2,26,27,29,32)
InChIKeyHFNOKFLGMKLWSU-UHFFFAOYSA-N
MW549.28 g/mol
LogP5.28
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea

1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea (PubChem CID 59713574) has the molecular formula C22H16BrCl2N5OS and a molecular weight of 549.28 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
PubChem CID59713574
Molecular FormulaC22H16BrCl2N5OS
Molecular Weight549.28 g/mol
Exact Mass546.96
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
SMILESCN1C(=O)C(NC(=S)Nc2ccc(Br)cn2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C22H16BrCl2N5OS/c1-30-17-8-7-13(24)10-15(17)19(14-4-2-3-5-16(14)25)28-20(21(30)31)29-22(32)27-18-9-6-12(23)11-26-18/h2-11,20H,1H3,(H2,26,27,29,32)
InChIKeyHFNOKFLGMKLWSU-UHFFFAOYSA-N
XLogP5.28
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.28
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea (CID 59713574) is 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea is CN1C(=O)C(NC(=S)Nc2ccc(Br)cn2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea?
The InChIKey is HFNOKFLGMKLWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2N5OS/c1-30-17-8-7-13(24)10-15(17)19(14-4-2-3-5-16(14)25)28-20(21(30)31)29-22(32)27-18-9-6-12(23)11-26-18/h2-11,20H,1H3,(H2,26,27,29,32).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea has a molecular weight of 549.28 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea is sourced from PubChem (CID 59713574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).