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

C6H13N3O3S — CID 3283985

IUPAC1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)NN)CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O3S/c1-6(8-5(10)9-7)2-3-13(11,12)4-6/h2-4,7H2,1H3,(H2,8,9,10)
InChIKeySVRXXMRNFPDJHK-UHFFFAOYSA-N
MW207.25 g/mol
LogP-1.26
Rot. Bonds1

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

1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 3283985) has the molecular formula C6H13N3O3S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID3283985
Molecular FormulaC6H13N3O3S
Molecular Weight207.25 g/mol
Exact Mass207.07
IUPAC Name1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)NN)CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O3S/c1-6(8-5(10)9-7)2-3-13(11,12)4-6/h2-4,7H2,1H3,(H2,8,9,10)
InChIKeySVRXXMRNFPDJHK-UHFFFAOYSA-N
XLogP-1.26
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
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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Related Compounds

1-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3093523
2,2-dimethyl-N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarboxamide
CID 3780491
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
[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7361045
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7361048
1-(dimethylamino)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7729959
1-(dimethylamino)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7729968
1-Amino-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 43828202
[(3-Methyl-1,1-dioxothiolan-3-yl)amino]urea
CID 130748435

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 3283985) is 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CC1(NC(=O)NN)CCS(=O)(=O)C1.
What is the InChIKey of 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is SVRXXMRNFPDJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3S/c1-6(8-5(10)9-7)2-3-13(11,12)4-6/h2-4,7H2,1H3,(H2,8,9,10).
What are the key properties of 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 207.25 g/mol, XLogP of -1.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 3283985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).