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

C24H29Cl2N5OS — CID 59713912

IUPAC1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
SMILESCN(C)CC(C)(C)CNC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C24H29Cl2N5OS/c1-24(2,14-30(3)4)13-27-23(33)29-21-22(32)31(5)19-11-10-15(25)12-17(19)20(28-21)16-8-6-7-9-18(16)26/h6-12,21H,13-14H2,1-5H3,(H2,27,29,33)
InChIKeyLPQFXGQTJFOZGT-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.19
Rot. Bonds6

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (PubChem CID 59713912) has the molecular formula C24H29Cl2N5OS and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.

Molecular Properties

Compound Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
PubChem CID59713912
Molecular FormulaC24H29Cl2N5OS
Molecular Weight506.50 g/mol
Exact Mass505.15
IUPAC Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
SMILESCN(C)CC(C)(C)CNC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C24H29Cl2N5OS/c1-24(2,14-30(3)4)13-27-23(33)29-21-22(32)31(5)19-11-10-15(25)12-17(19)20(28-21)16-8-6-7-9-18(16)26/h6-12,21H,13-14H2,1-5H3,(H2,27,29,33)
InChIKeyLPQFXGQTJFOZGT-UHFFFAOYSA-N
XLogP4.19
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.19
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-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (CID 59713912) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.
What is the SMILES notation for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea is CN(C)CC(C)(C)CNC(=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-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The InChIKey is LPQFXGQTJFOZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5OS/c1-24(2,14-30(3)4)13-27-23(33)29-21-22(32)31(5)19-11-10-15(25)12-17(19)20(28-21)16-8-6-7-9-18(16)26/h6-12,21H,13-14H2,1-5H3,(H2,27,29,33).
What are the key properties of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea has a molecular weight of 506.50 g/mol, XLogP of 4.19, 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-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea is sourced from PubChem (CID 59713912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).