1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea

C6H13N3O3S — CID 81040601

IUPAC1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea
SMILESNNC(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C6H13N3O3S/c7-9-6(10)8-4-5-2-1-3-13(5,11)12/h5H,1-4,7H2,(H2,8,9,10)
InChIKeyGSTQLAURKPTMHK-UHFFFAOYSA-N
MW207.25 g/mol
LogP-1.26
Rot. Bonds2

About 1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea

1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea (PubChem CID 81040601) has the molecular formula C6H13N3O3S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea
PubChem CID81040601
Molecular FormulaC6H13N3O3S
Molecular Weight207.25 g/mol
Exact Mass207.07
IUPAC Name1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea
SMILESNNC(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C6H13N3O3S/c7-9-6(10)8-4-5-2-1-3-13(5,11)12/h5H,1-4,7H2,(H2,8,9,10)
InChIKeyGSTQLAURKPTMHK-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': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
The IUPAC name of 1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea (CID 81040601) is 1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
The canonical SMILES for 1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea is NNC(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of 1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
The InChIKey is GSTQLAURKPTMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3S/c7-9-6(10)8-4-5-2-1-3-13(5,11)12/h5H,1-4,7H2,(H2,8,9,10).
What are the key properties of 1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]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 1-amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea is sourced from PubChem (CID 81040601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).