1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine

C6H13N3O3S — CID 62481876

IUPAC1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine
SMILESCN(/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O3S/c1-9(6(7)8-10)5-2-3-13(11,12)4-5/h5,10H,2-4H2,1H3,(H2,7,8)
InChIKeyGOAMETBYFAHQCD-UHFFFAOYSA-N
MW207.25 g/mol
LogP-1.19
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine

1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine (PubChem CID 62481876) has the molecular formula C6H13N3O3S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine
PubChem CID62481876
Molecular FormulaC6H13N3O3S
Molecular Weight207.25 g/mol
Exact Mass207.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine
SMILESCN(/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O3S/c1-9(6(7)8-10)5-2-3-13(11,12)4-5/h5,10H,2-4H2,1H3,(H2,7,8)
InChIKeyGOAMETBYFAHQCD-UHFFFAOYSA-N
XLogP-1.19
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide
CID 43649050
1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine
CID 62361395
N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80597376
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76925217
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide
CID 76920716
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine (CID 62481876) is 1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine is CN(/C(N)=N/O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine?
The InChIKey is GOAMETBYFAHQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3S/c1-9(6(7)8-10)5-2-3-13(11,12)4-5/h5,10H,2-4H2,1H3,(H2,7,8).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine?
1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine has a molecular weight of 207.25 g/mol, XLogP of -1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine is sourced from PubChem (CID 62481876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).