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

C6H13N3O3S — CID 43828205

IUPAC1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESNNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O3S/c7-9-6(10)8-3-5-1-2-13(11,12)4-5/h5H,1-4,7H2,(H2,8,9,10)
InChIKeyGTIKIXTWMUTEQD-UHFFFAOYSA-N
MW207.25 g/mol
LogP-1.41
Rot. Bonds2

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

1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 43828205) has the molecular formula C6H13N3O3S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID43828205
Molecular FormulaC6H13N3O3S
Molecular Weight207.25 g/mol
Exact Mass207.07
IUPAC Name1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESNNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O3S/c7-9-6(10)8-3-5-1-2-13(11,12)4-5/h5H,1-4,7H2,(H2,8,9,10)
InChIKeyGTIKIXTWMUTEQD-UHFFFAOYSA-N
XLogP-1.41
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 ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxidotetrahydro-3-thienyl)-2,2-dimethylhydrazinecarboxamide
CID 3791557
N-(1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarboxamide
CID 2772110
(1,1-Dioxothiolan-3-yl)methylurea
CID 3593643
1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 7061577
1-amino-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7061578
1-(Dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827916
1-Amino-3-(3-methylsulfonylpropyl)urea
CID 61808031
1-Amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea
CID 81040601
1-(dimethylamino)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 92199388
1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 92224333
1-Amino-3-(thiolan-3-ylmethyl)urea
CID 107297778
1-Amino-3-(3-methylsulfinylbutyl)urea
CID 116229377

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 43828205) is 1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea is NNC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is GTIKIXTWMUTEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3S/c7-9-6(10)8-3-5-1-2-13(11,12)4-5/h5H,1-4,7H2,(H2,8,9,10).
What are the key properties of 1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 207.25 g/mol, XLogP of -1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 43828205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).