1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea

C19H21Cl2N5O3S — CID 167856395

IUPAC1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea
SMILESCN(C)CC(NC(=O)NCC1=NS(=O)(=O)c2ccccc2N1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2N5O3S/c1-26(2)11-16(12-7-8-13(20)14(21)9-12)24-19(27)22-10-18-23-15-5-3-4-6-17(15)30(28,29)25-18/h3-9,16H,10-11H2,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyBNQQBDMKDARJPM-UHFFFAOYSA-N
MW470.38 g/mol
LogP3.11
Rot. Bonds6

About 1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea

1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea (PubChem CID 167856395) has the molecular formula C19H21Cl2N5O3S and a molecular weight of 470.38 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea
PubChem CID167856395
Molecular FormulaC19H21Cl2N5O3S
Molecular Weight470.38 g/mol
Exact Mass469.07
IUPAC Name1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea
SMILESCN(C)CC(NC(=O)NCC1=NS(=O)(=O)c2ccccc2N1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2N5O3S/c1-26(2)11-16(12-7-8-13(20)14(21)9-12)24-19(27)22-10-18-23-15-5-3-4-6-17(15)30(28,29)25-18/h3-9,16H,10-11H2,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyBNQQBDMKDARJPM-UHFFFAOYSA-N
XLogP3.11
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea (CID 167856395) is 1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea is CN(C)CC(NC(=O)NCC1=NS(=O)(=O)c2ccccc2N1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea?
The InChIKey is BNQQBDMKDARJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O3S/c1-26(2)11-16(12-7-8-13(20)14(21)9-12)24-19(27)22-10-18-23-15-5-3-4-6-17(15)30(28,29)25-18/h3-9,16H,10-11H2,1-2H3,(H,23,25)(H2,22,24,27).
What are the key properties of 1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea?
1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea has a molecular weight of 470.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea is sourced from PubChem (CID 167856395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).