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

C25H22Cl3N5OS — CID 10128822

IUPAC1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1cc(Cl)ccc1NC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C25H22Cl3N5OS/c1-32(2)21-13-15(27)8-10-19(21)29-25(35)31-23-24(34)33(3)20-11-9-14(26)12-17(20)22(30-23)16-6-4-5-7-18(16)28/h4-13,23H,1-3H3,(H2,29,31,35)
InChIKeyRLNIYJQEQZMRNR-UHFFFAOYSA-N
MW546.91 g/mol
LogP5.84
Rot. Bonds4

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea (PubChem CID 10128822) has the molecular formula C25H22Cl3N5OS and a molecular weight of 546.91 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea
PubChem CID10128822
Molecular FormulaC25H22Cl3N5OS
Molecular Weight546.91 g/mol
Exact Mass545.06
IUPAC Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1cc(Cl)ccc1NC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C25H22Cl3N5OS/c1-32(2)21-13-15(27)8-10-19(21)29-25(35)31-23-24(34)33(3)20-11-9-14(26)12-17(20)22(30-23)16-6-4-5-7-18(16)28/h4-13,23H,1-3H3,(H2,29,31,35)
InChIKeyRLNIYJQEQZMRNR-UHFFFAOYSA-N
XLogP5.84
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.91
LogP ≤ 55.84
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-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea?
The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea (CID 10128822) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea.
What is the SMILES notation for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea?
The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea is CN(C)c1cc(Cl)ccc1NC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea?
The InChIKey is RLNIYJQEQZMRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3N5OS/c1-32(2)21-13-15(27)8-10-19(21)29-25(35)31-23-24(34)33(3)20-11-9-14(26)12-17(20)22(30-23)16-6-4-5-7-18(16)28/h4-13,23H,1-3H3,(H2,29,31,35).
What are the key properties of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea?
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea has a molecular weight of 546.91 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 10128822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).