3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea

C10H21N3O3S — CID 83117132

IUPAC3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H21N3O3S/c1-13(2)10(14)12-6-5-11-9-3-7-17(15,16)8-4-9/h9,11H,3-8H2,1-2H3,(H,12,14)
InChIKeyMJFMVKWCZHAPDO-UHFFFAOYSA-N
MW263.36 g/mol
LogP-0.58
Rot. Bonds4

About 3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83117132) has the molecular formula C10H21N3O3S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID83117132
Molecular FormulaC10H21N3O3S
Molecular Weight263.36 g/mol
Exact Mass263.13
IUPAC Name3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H21N3O3S/c1-13(2)10(14)12-6-5-11-9-3-7-17(15,16)8-4-9/h9,11H,3-8H2,1-2H3,(H,12,14)
InChIKeyMJFMVKWCZHAPDO-UHFFFAOYSA-N
XLogP-0.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 5-0.58
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

1,1-dimethyl-3-[2-[(1-methylpiperidin-4-yl)amino]ethyl]urea
CID 83116217
1,1-dimethyl-3-[2-[(3-methylcyclopentyl)amino]ethyl]urea
CID 83115963
ethyl 4-[2-(dimethylcarbamoylamino)ethylamino]piperidine-1-carboxylate
CID 83117025
N-(1,1-dioxothian-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43511552
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
N-(1,1-dioxothian-4-yl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62635054
5-[(1,1-dioxothian-4-yl)amino]pentanamide
CID 106233333
4-[(1,1-dioxothian-4-yl)amino]butan-2-ol
CID 64910901
N-(2-methylsulfanylethyl)-1,1-dioxothian-4-amine
CID 63982238
N-(1,1-dioxothian-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43511440
3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea
CID 83116933
N'-cyclohexyl-N-(1,1-dioxothian-4-yl)-N'-methylpropane-1,3-diamine
CID 60980818

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea (CID 83117132) is 3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is MJFMVKWCZHAPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3S/c1-13(2)10(14)12-6-5-11-9-3-7-17(15,16)8-4-9/h9,11H,3-8H2,1-2H3,(H,12,14).
What are the key properties of 3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 263.36 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothian-4-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83117132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).