(5-amino-1,3,4-thiadiazol-2-yl)methanethiol

C3H5N3S2 — CID 4771130

IUPAC(5-amino-1,3,4-thiadiazol-2-yl)methanethiol
SMILESNc1nnc(CS)s1
InChIInChI=1S/C3H5N3S2/c4-3-6-5-2(1-7)8-3/h7H,1H2,(H2,4,6)
InChIKeyBEBYLJCNOORVRO-UHFFFAOYSA-N
MW147.23 g/mol
LogP0.55
Rot. Bonds1

About (5-amino-1,3,4-thiadiazol-2-yl)methanethiol

(5-amino-1,3,4-thiadiazol-2-yl)methanethiol (PubChem CID 4771130) has the molecular formula C3H5N3S2 and a molecular weight of 147.23 g/mol. Its IUPAC name is (5-amino-1,3,4-thiadiazol-2-yl)methanethiol.

Molecular Properties

Compound Name(5-amino-1,3,4-thiadiazol-2-yl)methanethiol
PubChem CID4771130
Molecular FormulaC3H5N3S2
Molecular Weight147.23 g/mol
Exact Mass146.99
IUPAC Name(5-amino-1,3,4-thiadiazol-2-yl)methanethiol
SMILESNc1nnc(CS)s1
InChIInChI=1S/C3H5N3S2/c4-3-6-5-2(1-7)8-3/h7H,1H2,(H2,4,6)
InChIKeyBEBYLJCNOORVRO-UHFFFAOYSA-N
XLogP0.55
TPSA51.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3,4-thiadiazol-2-yl)methanethiol?
The IUPAC name of (5-amino-1,3,4-thiadiazol-2-yl)methanethiol (CID 4771130) is (5-amino-1,3,4-thiadiazol-2-yl)methanethiol.
What is the SMILES notation for (5-amino-1,3,4-thiadiazol-2-yl)methanethiol?
The canonical SMILES for (5-amino-1,3,4-thiadiazol-2-yl)methanethiol is Nc1nnc(CS)s1.
What is the InChIKey of (5-amino-1,3,4-thiadiazol-2-yl)methanethiol?
The InChIKey is BEBYLJCNOORVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3S2/c4-3-6-5-2(1-7)8-3/h7H,1H2,(H2,4,6).
What are the key properties of (5-amino-1,3,4-thiadiazol-2-yl)methanethiol?
(5-amino-1,3,4-thiadiazol-2-yl)methanethiol has a molecular weight of 147.23 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3,4-thiadiazol-2-yl)methanethiol is sourced from PubChem (CID 4771130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).