1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea

C14H21N3O5S2 — CID 155671019

IUPAC1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCCS(=O)(=O)C(=NNC(=O)Nc1c(C)cccc1C)S(=O)(=O)CC
InChIInChI=1S/C14H21N3O5S2/c1-5-23(19,20)14(24(21,22)6-2)17-16-13(18)15-12-10(3)8-7-9-11(12)4/h7-9H,5-6H2,1-4H3,(H2,15,16,18)
InChIKeyZCSNNGQGUCSQAM-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.57
Rot. Bonds4

About 1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea

1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (PubChem CID 155671019) has the molecular formula C14H21N3O5S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
PubChem CID155671019
Molecular FormulaC14H21N3O5S2
Molecular Weight375.47 g/mol
Exact Mass375.09
IUPAC Name1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCCS(=O)(=O)C(=NNC(=O)Nc1c(C)cccc1C)S(=O)(=O)CC
InChIInChI=1S/C14H21N3O5S2/c1-5-23(19,20)14(24(21,22)6-2)17-16-13(18)15-12-10(3)8-7-9-11(12)4/h7-9H,5-6H2,1-4H3,(H2,15,16,18)
InChIKeyZCSNNGQGUCSQAM-UHFFFAOYSA-N
XLogP1.57
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-[(E)-4-methylpentan-2-ylideneamino]urea
CID 11623077
1-(2,6-dimethylphenyl)-3-(2-fluoroethyl)urea
CID 59778684
1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea
CID 77108053
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
2-[(2,6-dimethylphenyl)carbamoylamino]-N-ethylacetamide
CID 86987364
ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate
CID 4191656
1-(2,6-difluorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991420
1-(2,6-dimethylphenyl)-3-[(ethylhydrazinylidene)methyl]urea;hydrochloride
CID 168664992
1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
CID 13023382
1-[N'-(2,6-diethylphenyl)carbamimidoyl]-3-(2,6-dimethylphenyl)urea
CID 135823938
2-(2-aminoethylsulfonyl)-N-(2,6-dimethylphenyl)acetamide
CID 82179953
1-(2,6-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea chloride
CID 53351559

Frequently Asked Questions

What is the IUPAC name of 1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (CID 155671019) is 1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is CCS(=O)(=O)C(=NNC(=O)Nc1c(C)cccc1C)S(=O)(=O)CC.
What is the InChIKey of 1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is ZCSNNGQGUCSQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S2/c1-5-23(19,20)14(24(21,22)6-2)17-16-13(18)15-12-10(3)8-7-9-11(12)4/h7-9H,5-6H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 375.47 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(ethylsulfonyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 155671019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).