5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine

C4H4N4S2 — CID 20623947

IUPAC5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILES[C-]#[N+]CSc1nnc(N)s1
InChIInChI=1S/C4H4N4S2/c1-6-2-9-4-8-7-3(5)10-4/h2H2,(H2,5,7)
InChIKeyXEAWNFWKSGMHDK-UHFFFAOYSA-N
MW172.24 g/mol
LogP1.09
Rot. Bonds2

About 5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine

5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 20623947) has the molecular formula C4H4N4S2 and a molecular weight of 172.24 g/mol. Its IUPAC name is 5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID20623947
Molecular FormulaC4H4N4S2
Molecular Weight172.24 g/mol
Exact Mass171.99
IUPAC Name5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILES[C-]#[N+]CSc1nnc(N)s1
InChIInChI=1S/C4H4N4S2/c1-6-2-9-4-8-7-3(5)10-4/h2H2,(H2,5,7)
InChIKeyXEAWNFWKSGMHDK-UHFFFAOYSA-N
XLogP1.09
TPSA56.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2872826
ethane;5-propylsulfanyl-1,3,4-thiadiazol-2-amine
CID 142119097
5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 18777792
5-(3-chloropropylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 13142198
5-(3-methylsulfanylpropylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 115647521
5-(2,2-dimethoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 81093628
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl-dimethylazanium
CID 7107534
(2R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
CID 7107533
5-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 60712716
methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 7784001
2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]ethanol
CID 61071093
5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 4962191

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 20623947) is 5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine is [C-]#[N+]CSc1nnc(N)s1.
What is the InChIKey of 5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XEAWNFWKSGMHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4S2/c1-6-2-9-4-8-7-3(5)10-4/h2H2,(H2,5,7).
What are the key properties of 5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine?
5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 172.24 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 20623947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).