1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea

C5H11N3O2S2 — CID 7058882

IUPAC1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
SMILESNNC(=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C5H11N3O2S2/c6-8-5(11)7-4-1-2-12(9,10)3-4/h4H,1-3,6H2,(H2,7,8,11)/t4-/m0/s1
InChIKeyDZLRNGJAFXXMML-BYPYZUCNSA-N
MW209.30 g/mol
LogP-1.49
Rot. Bonds1

About 1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea

1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 7058882) has the molecular formula C5H11N3O2S2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
PubChem CID7058882
Molecular FormulaC5H11N3O2S2
Molecular Weight209.30 g/mol
Exact Mass209.03
IUPAC Name1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
SMILESNNC(=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C5H11N3O2S2/c6-8-5(11)7-4-1-2-12(9,10)3-4/h4H,1-3,6H2,(H2,7,8,11)/t4-/m0/s1
InChIKeyDZLRNGJAFXXMML-BYPYZUCNSA-N
XLogP-1.49
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,1-Dioxo-1lambda6-thiolan-3-yl)thiourea
CID 2831200
N-(1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarbothioamide
CID 2772058
3-({[(Dimethylamino)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 3768842
1-(Dimethylamino)-1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)thiourea
CID 16275932
3-(2-{[(1,1-Dioxothiolan-3-yl)amino]thioxomethyl}hydrazino)thiolane-1,1-dione
CID 3737667
1-(1,1-Dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea
CID 3845163
1-amino-3-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 7058883
[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 7138660
[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 7138661
1-(dimethylamino)-3-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 7178352
1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 7178355
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea
CID 8902636

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea (CID 7058882) is 1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea is NNC(=S)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is DZLRNGJAFXXMML-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H11N3O2S2/c6-8-5(11)7-4-1-2-12(9,10)3-4/h4H,1-3,6H2,(H2,7,8,11)/t4-/m0/s1.
What are the key properties of 1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 209.30 g/mol, XLogP of -1.49, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 7058882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).