1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea

C7H12N6O2S2 — CID 3790375

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESNc1nc(NC(=S)NC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C7H12N6O2S2/c8-5-10-6(13-12-5)11-7(16)9-4-1-2-17(14,15)3-4/h4H,1-3H2,(H5,8,9,10,11,12,13,16)
InChIKeyREIRRBXQXGMGAI-UHFFFAOYSA-N
MW276.35 g/mol
LogP-1.14
Rot. Bonds2

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea

1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 3790375) has the molecular formula C7H12N6O2S2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID3790375
Molecular FormulaC7H12N6O2S2
Molecular Weight276.35 g/mol
Exact Mass276.05
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESNc1nc(NC(=S)NC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C7H12N6O2S2/c8-5-10-6(13-12-5)11-7(16)9-4-1-2-17(14,15)3-4/h4H,1-3H2,(H5,8,9,10,11,12,13,16)
InChIKeyREIRRBXQXGMGAI-UHFFFAOYSA-N
XLogP-1.14
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea (CID 3790375) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea is Nc1nc(NC(=S)NC2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is REIRRBXQXGMGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O2S2/c8-5-10-6(13-12-5)11-7(16)9-4-1-2-17(14,15)3-4/h4H,1-3H2,(H5,8,9,10,11,12,13,16).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea?
1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 276.35 g/mol, XLogP of -1.14, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 3790375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).