5-amino-1,2,4-thiadiazole-3-carbothialdehyde

C3H3N3S2 — CID 54572132

IUPAC5-amino-1,2,4-thiadiazole-3-carbothialdehyde
SMILESNc1nc(C=S)ns1
InChIInChI=1S/C3H3N3S2/c4-3-5-2(1-7)6-8-3/h1H,(H2,4,5,6)
InChIKeyMQOCSPPOFGQCTN-UHFFFAOYSA-N
MW145.21 g/mol
LogP0.47
Rot. Bonds1

About 5-amino-1,2,4-thiadiazole-3-carbothialdehyde

5-amino-1,2,4-thiadiazole-3-carbothialdehyde (PubChem CID 54572132) has the molecular formula C3H3N3S2 and a molecular weight of 145.21 g/mol. Its IUPAC name is 5-amino-1,2,4-thiadiazole-3-carbothialdehyde.

Molecular Properties

Compound Name5-amino-1,2,4-thiadiazole-3-carbothialdehyde
PubChem CID54572132
Molecular FormulaC3H3N3S2
Molecular Weight145.21 g/mol
Exact Mass144.98
IUPAC Name5-amino-1,2,4-thiadiazole-3-carbothialdehyde
SMILESNc1nc(C=S)ns1
InChIInChI=1S/C3H3N3S2/c4-3-5-2(1-7)6-8-3/h1H,(H2,4,5,6)
InChIKeyMQOCSPPOFGQCTN-UHFFFAOYSA-N
XLogP0.47
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Amino-3-methyl-1,2,4-thiadiazole
CID 350639
3-(Difluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105429510
3-(Methylsulfanylmethyl)-1,2,4-thiadiazol-5-amine
CID 62691499
3-(Fluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105427719
2-(5-Amino-1,2,4-thiadiazol-3-yl)ethanethial
CID 19860494
3-Methyl-1,2,4-thiadiazol-5-amine hydrochloride
CID 70700749
(5-Chloro-1,2,4-thiadiazol-3-yl)methanethiol
CID 88870033
Ethane;3-methyl-1,2,4-thiadiazol-5-amine
CID 143985873
3-(Methyl-D3)-1,2,4-thiadiazol-5-amine
CID 156904174
3-Methyl-1,2,4-thiadiazole-5-carbothialdehyde
CID 173367533
(5-Amino-1,2,4-thiadiazol-3-yl)methanethiol
CID 173439136
2-(5-Amino-1,2,4-thiadiazol-3-yl)ethanethiol
CID 174250780

Frequently Asked Questions

What is the IUPAC name of 5-amino-1,2,4-thiadiazole-3-carbothialdehyde?
The IUPAC name of 5-amino-1,2,4-thiadiazole-3-carbothialdehyde (CID 54572132) is 5-amino-1,2,4-thiadiazole-3-carbothialdehyde.
What is the SMILES notation for 5-amino-1,2,4-thiadiazole-3-carbothialdehyde?
The canonical SMILES for 5-amino-1,2,4-thiadiazole-3-carbothialdehyde is Nc1nc(C=S)ns1.
What is the InChIKey of 5-amino-1,2,4-thiadiazole-3-carbothialdehyde?
The InChIKey is MQOCSPPOFGQCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3S2/c4-3-5-2(1-7)6-8-3/h1H,(H2,4,5,6).
What are the key properties of 5-amino-1,2,4-thiadiazole-3-carbothialdehyde?
5-amino-1,2,4-thiadiazole-3-carbothialdehyde has a molecular weight of 145.21 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,2,4-thiadiazole-3-carbothialdehyde is sourced from PubChem (CID 54572132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).