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

C26H22Cl2F3N5OS — CID 59714021

IUPAC1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)cc1C(F)(F)F
InChIInChI=1S/C26H22Cl2F3N5OS/c1-35(2)21-11-9-15(13-18(21)26(29,30)31)32-25(38)34-23-24(37)36(3)20-10-8-14(27)12-17(20)22(33-23)16-6-4-5-7-19(16)28/h4-13,23H,1-3H3,(H2,32,34,38)
InChIKeyJZQQWBDCXNTTNG-UHFFFAOYSA-N
MW580.46 g/mol
LogP6.20
Rot. Bonds4

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea (PubChem CID 59714021) has the molecular formula C26H22Cl2F3N5OS and a molecular weight of 580.46 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea
PubChem CID59714021
Molecular FormulaC26H22Cl2F3N5OS
Molecular Weight580.46 g/mol
Exact Mass579.09
IUPAC Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)cc1C(F)(F)F
InChIInChI=1S/C26H22Cl2F3N5OS/c1-35(2)21-11-9-15(13-18(21)26(29,30)31)32-25(38)34-23-24(37)36(3)20-10-8-14(27)12-17(20)22(33-23)16-6-4-5-7-19(16)28/h4-13,23H,1-3H3,(H2,32,34,38)
InChIKeyJZQQWBDCXNTTNG-UHFFFAOYSA-N
XLogP6.20
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.46
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea (CID 59714021) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)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-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea is CN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)cc1C(F)(F)F.
What is the InChIKey of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JZQQWBDCXNTTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N5OS/c1-35(2)21-11-9-15(13-18(21)26(29,30)31)32-25(38)34-23-24(37)36(3)20-10-8-14(27)12-17(20)22(33-23)16-6-4-5-7-19(16)28/h4-13,23H,1-3H3,(H2,32,34,38).
What are the key properties of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea?
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 580.46 g/mol, XLogP of 6.20, 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-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 59714021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).