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

C27H26Cl3N5OS — CID 59713696

IUPAC1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
SMILESCN1C(=O)C(NC(=S)NCC(c2ccccc2Cl)N(C)C)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C27H26Cl3N5OS/c1-34(2)23(17-8-4-6-10-20(17)29)15-31-27(37)33-25-26(36)35(3)22-13-12-16(28)14-19(22)24(32-25)18-9-5-7-11-21(18)30/h4-14,23,25H,15H2,1-3H3,(H2,31,33,37)
InChIKeyMUGHZPCPCNIZBH-UHFFFAOYSA-N
MW574.97 g/mol
LogP5.55
Rot. Bonds6

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea (PubChem CID 59713696) has the molecular formula C27H26Cl3N5OS and a molecular weight of 574.97 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
PubChem CID59713696
Molecular FormulaC27H26Cl3N5OS
Molecular Weight574.97 g/mol
Exact Mass573.09
IUPAC Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
SMILESCN1C(=O)C(NC(=S)NCC(c2ccccc2Cl)N(C)C)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C27H26Cl3N5OS/c1-34(2)23(17-8-4-6-10-20(17)29)15-31-27(37)33-25-26(36)35(3)22-13-12-16(28)14-19(22)24(32-25)18-9-5-7-11-21(18)30/h4-14,23,25H,15H2,1-3H3,(H2,31,33,37)
InChIKeyMUGHZPCPCNIZBH-UHFFFAOYSA-N
XLogP5.55
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.97
LogP ≤ 55.55
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-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea (CID 59713696) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea is CN1C(=O)C(NC(=S)NCC(c2ccccc2Cl)N(C)C)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?
The InChIKey is MUGHZPCPCNIZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl3N5OS/c1-34(2)23(17-8-4-6-10-20(17)29)15-31-27(37)33-25-26(36)35(3)22-13-12-16(28)14-19(22)24(32-25)18-9-5-7-11-21(18)30/h4-14,23,25H,15H2,1-3H3,(H2,31,33,37).
What are the key properties of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea has a molecular weight of 574.97 g/mol, XLogP of 5.55, 6 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-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 59713696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).