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

C21H20Cl2N4O3S — CID 142255353

IUPAC3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea
SMILESCN1C(=O)C(NC(=S)N(C)C2OCCO2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C21H20Cl2N4O3S/c1-26-16-8-7-12(22)11-14(16)17(13-5-3-4-6-15(13)23)24-18(19(26)28)25-20(31)27(2)21-29-9-10-30-21/h3-8,11,18,21H,9-10H2,1-2H3,(H,25,31)
InChIKeyYRNFYYNMBWNCKM-UHFFFAOYSA-N
MW479.39 g/mol
LogP3.27
Rot. Bonds3

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

3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea (PubChem CID 142255353) has the molecular formula C21H20Cl2N4O3S and a molecular weight of 479.39 g/mol. Its IUPAC name is 3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea.

Molecular Properties

Compound Name3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea
PubChem CID142255353
Molecular FormulaC21H20Cl2N4O3S
Molecular Weight479.39 g/mol
Exact Mass478.06
IUPAC Name3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea
SMILESCN1C(=O)C(NC(=S)N(C)C2OCCO2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C21H20Cl2N4O3S/c1-26-16-8-7-12(22)11-14(16)17(13-5-3-4-6-15(13)23)24-18(19(26)28)25-20(31)27(2)21-29-9-10-30-21/h3-8,11,18,21H,9-10H2,1-2H3,(H,25,31)
InChIKeyYRNFYYNMBWNCKM-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea
CID 59714293
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
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
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
CID 59714337
3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea
CID 59714002
1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-hydroxyethyl)thiourea
CID 59714250
1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea
CID 59714259
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide
CID 59713931
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea
CID 59714302
3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 59713682
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
1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
CID 59713799

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea?
The IUPAC name of 3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea (CID 142255353) is 3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea.
What is the SMILES notation for 3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea?
The canonical SMILES for 3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea is CN1C(=O)C(NC(=S)N(C)C2OCCO2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea?
The InChIKey is YRNFYYNMBWNCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3S/c1-26-16-8-7-12(22)11-14(16)17(13-5-3-4-6-15(13)23)24-18(19(26)28)25-20(31)27(2)21-29-9-10-30-21/h3-8,11,18,21H,9-10H2,1-2H3,(H,25,31).
What are the key properties of 3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea?
3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea has a molecular weight of 479.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea is sourced from PubChem (CID 142255353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).