[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea

C5H8N6OS2 — CID 91583118

IUPAC[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)CSc1ncn[nH]1
InChIInChI=1S/C5H8N6OS2/c6-4(13)10-9-3(12)1-14-5-7-2-8-11-5/h2H,1H2,(H,9,12)(H3,6,10,13)(H,7,8,11)
InChIKeyKVOYZXCNNSHTFS-UHFFFAOYSA-N
MW232.29 g/mol
LogP-1.24
Rot. Bonds3

About [[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea

[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea (PubChem CID 91583118) has the molecular formula C5H8N6OS2 and a molecular weight of 232.29 g/mol. Its IUPAC name is [[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea
PubChem CID91583118
Molecular FormulaC5H8N6OS2
Molecular Weight232.29 g/mol
Exact Mass232.02
IUPAC Name[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)CSc1ncn[nH]1
InChIInChI=1S/C5H8N6OS2/c6-4(13)10-9-3(12)1-14-5-7-2-8-11-5/h2H,1H2,(H,9,12)(H3,6,10,13)(H,7,8,11)
InChIKeyKVOYZXCNNSHTFS-UHFFFAOYSA-N
XLogP-1.24
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 1907369
N-methyl-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 1490782
3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 18921289
2-(1H-1,2,4-Triazol-5-ylthio)acetic acid hydrazide
CID 1282456
N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 3595175
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide
CID 4293229
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(1,2,4-triazol-4-yl)acetamide
CID 5149279
1-(3-thioxodiaziridin-1-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 17598297
2-(4H-1,2,4-triazol-3-ylthio)propanohydrazide
CID 20787464
N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 23094821
(2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanehydrazide
CID 27059893
(2S)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanehydrazide
CID 27059895

Frequently Asked Questions

What is the IUPAC name of [[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea?
The IUPAC name of [[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea (CID 91583118) is [[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea.
What is the SMILES notation for [[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea?
The canonical SMILES for [[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea is NC(=S)NNC(=O)CSc1ncn[nH]1.
What is the InChIKey of [[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea?
The InChIKey is KVOYZXCNNSHTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N6OS2/c6-4(13)10-9-3(12)1-14-5-7-2-8-11-5/h2H,1H2,(H,9,12)(H3,6,10,13)(H,7,8,11).
What are the key properties of [[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea?
[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea has a molecular weight of 232.29 g/mol, XLogP of -1.24, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiourea is sourced from PubChem (CID 91583118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).