1-amino-3-(1,1-dioxothiolan-3-yl)thiourea

C5H11N3O2S2 — CID 2772058

IUPAC1-amino-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESNNC(=S)NC1CCS(=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)
InChIKeyDZLRNGJAFXXMML-UHFFFAOYSA-N
MW209.30 g/mol
LogP-1.49
Rot. Bonds1

About 1-amino-3-(1,1-dioxothiolan-3-yl)thiourea

1-amino-3-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 2772058) has the molecular formula C5H11N3O2S2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 1-amino-3-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-amino-3-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID2772058
Molecular FormulaC5H11N3O2S2
Molecular Weight209.30 g/mol
Exact Mass209.03
IUPAC Name1-amino-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESNNC(=S)NC1CCS(=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)
InChIKeyDZLRNGJAFXXMML-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-amino-3-(1,1-dioxothiolan-3-yl)thiourea (CID 2772058) is 1-amino-3-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-amino-3-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-amino-3-(1,1-dioxothiolan-3-yl)thiourea is NNC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-amino-3-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is DZLRNGJAFXXMML-UHFFFAOYSA-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).
What are the key properties of 1-amino-3-(1,1-dioxothiolan-3-yl)thiourea?
1-amino-3-(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-(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 2772058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).