1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea

C12H18N4O4S — CID 119101367

IUPAC1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C
InChIInChI=1S/C12H18N4O4S/c1-15-10-5-4-9(14-12(17)13-6-7-20-3)8-11(10)16(2)21(15,18)19/h4-5,8H,6-7H2,1-3H3,(H2,13,14,17)
InChIKeyNLKBGEHMLRPTFA-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.59
Rot. Bonds4

About 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea

1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea (PubChem CID 119101367) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea
PubChem CID119101367
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C
InChIInChI=1S/C12H18N4O4S/c1-15-10-5-4-9(14-12(17)13-6-7-20-3)8-11(10)16(2)21(15,18)19/h4-5,8H,6-7H2,1-3H3,(H2,13,14,17)
InChIKeyNLKBGEHMLRPTFA-UHFFFAOYSA-N
XLogP0.59
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47135210
1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea
CID 3609195
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)urea
CID 47194731
1-(3-ethoxy-4-methylphenyl)-3-(2-methoxyethyl)urea
CID 56824215
1-(3,5-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47194755
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133
5-(butylcarbamoylamino)-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 3667525
4-(2-methoxyethylcarbamoylamino)-N-phenylbenzamide
CID 52793053
3-(2-methoxyethylcarbamoylamino)-N,N-dimethylbenzamide
CID 47201886
N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119101346
1-(2-methoxyethyl)-3-[1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]urea
CID 110303998

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea?
The IUPAC name of 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea (CID 119101367) is 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C.
What is the InChIKey of 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea?
The InChIKey is NLKBGEHMLRPTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-15-10-5-4-9(14-12(17)13-6-7-20-3)8-11(10)16(2)21(15,18)19/h4-5,8H,6-7H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea?
1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea has a molecular weight of 314.37 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)urea is sourced from PubChem (CID 119101367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).