[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea

C6H13N3O3S — CID 130748435

IUPAC[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea
SMILESCC1(NNC(N)=O)CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O3S/c1-6(9-8-5(7)10)2-3-13(11,12)4-6/h9H,2-4H2,1H3,(H3,7,8,10)
InChIKeyDXXDDWQJEFKVKM-UHFFFAOYSA-N
MW207.25 g/mol
LogP-1.26
Rot. Bonds2

About [(3-methyl-1,1-dioxothiolan-3-yl)amino]urea

[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea (PubChem CID 130748435) has the molecular formula C6H13N3O3S and a molecular weight of 207.25 g/mol. Its IUPAC name is [(3-methyl-1,1-dioxothiolan-3-yl)amino]urea.

Molecular Properties

Compound Name[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea
PubChem CID130748435
Molecular FormulaC6H13N3O3S
Molecular Weight207.25 g/mol
Exact Mass207.07
IUPAC Name[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea
SMILESCC1(NNC(N)=O)CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O3S/c1-6(9-8-5(7)10)2-3-13(11,12)4-6/h9H,2-4H2,1H3,(H3,7,8,10)
InChIKeyDXXDDWQJEFKVKM-UHFFFAOYSA-N
XLogP-1.26
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Hydrazinyl-3-methyltetrahydrothiophene 1,1-dioxide
CID 4737809
1-Amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 3283985
[(3-Methyl-1,1-dioxothiolan-3-yl)amino]azanium
CID 5015459
[(3S)-3-methyl-1,1-dioxothiolan-3-yl]hydrazine
CID 7058885
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]hydrazine
CID 7058887
1-amino-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7058901
1-amino-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7058902

Frequently Asked Questions

What is the IUPAC name of [(3-methyl-1,1-dioxothiolan-3-yl)amino]urea?
The IUPAC name of [(3-methyl-1,1-dioxothiolan-3-yl)amino]urea (CID 130748435) is [(3-methyl-1,1-dioxothiolan-3-yl)amino]urea.
What is the SMILES notation for [(3-methyl-1,1-dioxothiolan-3-yl)amino]urea?
The canonical SMILES for [(3-methyl-1,1-dioxothiolan-3-yl)amino]urea is CC1(NNC(N)=O)CCS(=O)(=O)C1.
What is the InChIKey of [(3-methyl-1,1-dioxothiolan-3-yl)amino]urea?
The InChIKey is DXXDDWQJEFKVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3S/c1-6(9-8-5(7)10)2-3-13(11,12)4-6/h9H,2-4H2,1H3,(H3,7,8,10).
What are the key properties of [(3-methyl-1,1-dioxothiolan-3-yl)amino]urea?
[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea has a molecular weight of 207.25 g/mol, XLogP of -1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-1,1-dioxothiolan-3-yl)amino]urea is sourced from PubChem (CID 130748435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).