3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea

C24H20Cl2N4OS — CID 59714002

IUPAC3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea
SMILESCN(C(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)c1ccccc1Cl
InChIInChI=1S/C24H20Cl2N4OS/c1-29-19-13-12-16(25)14-17(19)21(15-8-4-3-5-9-15)27-22(23(29)31)28-24(32)30(2)20-11-7-6-10-18(20)26/h3-14,22H,1-2H3,(H,28,32)
InChIKeyVNIFAVSYZYYHQH-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.14
Rot. Bonds3

About 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea

3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea (PubChem CID 59714002) has the molecular formula C24H20Cl2N4OS and a molecular weight of 483.42 g/mol. Its IUPAC name is 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea
PubChem CID59714002
Molecular FormulaC24H20Cl2N4OS
Molecular Weight483.42 g/mol
Exact Mass482.07
IUPAC Name3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea
SMILESCN(C(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)c1ccccc1Cl
InChIInChI=1S/C24H20Cl2N4OS/c1-29-19-13-12-16(25)14-17(19)21(15-8-4-3-5-9-15)27-22(23(29)31)28-24(32)30(2)20-11-7-6-10-18(20)26/h3-14,22H,1-2H3,(H,28,32)
InChIKeyVNIFAVSYZYYHQH-UHFFFAOYSA-N
XLogP5.14
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
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 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea?
The IUPAC name of 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea (CID 59714002) is 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea.
What is the SMILES notation for 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea?
The canonical SMILES for 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea is CN(C(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)c1ccccc1Cl.
What is the InChIKey of 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea?
The InChIKey is VNIFAVSYZYYHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4OS/c1-29-19-13-12-16(25)14-17(19)21(15-8-4-3-5-9-15)27-22(23(29)31)28-24(32)30(2)20-11-7-6-10-18(20)26/h3-14,22H,1-2H3,(H,28,32).
What are the key properties of 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea?
3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea has a molecular weight of 483.42 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea is sourced from PubChem (CID 59714002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).