1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea

C7H11N5O2S3 — CID 3845163

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2nc(=S)[nH][nH]2)C1
InChIInChI=1S/C7H11N5O2S3/c13-17(14)2-1-4(3-17)8-6(15)9-5-10-7(16)12-11-5/h4H,1-3H2,(H4,8,9,10,11,12,15,16)
InChIKeyUKYZAYLWPTYCJW-UHFFFAOYSA-N
MW293.40 g/mol
LogP-0.06
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea

1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea (PubChem CID 3845163) has the molecular formula C7H11N5O2S3 and a molecular weight of 293.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea
PubChem CID3845163
Molecular FormulaC7H11N5O2S3
Molecular Weight293.40 g/mol
Exact Mass293.01
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2nc(=S)[nH][nH]2)C1
InChIInChI=1S/C7H11N5O2S3/c13-17(14)2-1-4(3-17)8-6(15)9-5-10-7(16)12-11-5/h4H,1-3H2,(H4,8,9,10,11,12,15,16)
InChIKeyUKYZAYLWPTYCJW-UHFFFAOYSA-N
XLogP-0.06
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea (CID 3845163) is 1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea is O=S1(=O)CCC(NC(=S)Nc2nc(=S)[nH][nH]2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea?
The InChIKey is UKYZAYLWPTYCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O2S3/c13-17(14)2-1-4(3-17)8-6(15)9-5-10-7(16)12-11-5/h4H,1-3H2,(H4,8,9,10,11,12,15,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea?
1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea has a molecular weight of 293.40 g/mol, XLogP of -0.06, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea is sourced from PubChem (CID 3845163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).