isothiocyanic acid;thiadiazole

C3H3N3S2 — CID 88774621

IUPACisothiocyanic acid;thiadiazole
SMILESN=C=S.c1csnn1
InChIInChI=1S/C2H2N2S.CHNS/c1-2-5-4-3-1;2-1-3/h1-2H;2H
InChIKeyDWUMYIOJIZZTGD-UHFFFAOYSA-N
MW145.21 g/mol
LogP1.21
Rot. Bonds

About isothiocyanic acid;thiadiazole

isothiocyanic acid;thiadiazole (PubChem CID 88774621) has the molecular formula C3H3N3S2 and a molecular weight of 145.21 g/mol. Its IUPAC name is isothiocyanic acid;thiadiazole.

Molecular Properties

Compound Nameisothiocyanic acid;thiadiazole
PubChem CID88774621
Molecular FormulaC3H3N3S2
Molecular Weight145.21 g/mol
Exact Mass144.98
IUPAC Nameisothiocyanic acid;thiadiazole
SMILESN=C=S.c1csnn1
InChIInChI=1S/C2H2N2S.CHNS/c1-2-5-4-3-1;2-1-3/h1-2H;2H
InChIKeyDWUMYIOJIZZTGD-UHFFFAOYSA-N
XLogP1.21
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,2,3-Thiadiazole
CID 67518
Thiadiazole hydrochloride
CID 19939806
1,2,3-Thiadiazole 3-oxide
CID 22758308
1,2,3-Thiadiazole 2-oxide
CID 66706035
Thiadiazolium-2-thiolate
CID 67898515
Thiadiazole hydrobromide
CID 129786273
(413C)thiadiazole
CID 12474601
2-Methylthiadiazol-2-ium
CID 11819804
Azane;thiadiazole
CID 19780341
Thiadiazole;urea
CID 19910242
3H-oxathiazole;thiadiazole
CID 19911240
Carbamoyl chloride;thiadiazole
CID 20243319

Frequently Asked Questions

What is the IUPAC name of isothiocyanic acid;thiadiazole?
The IUPAC name of isothiocyanic acid;thiadiazole (CID 88774621) is isothiocyanic acid;thiadiazole.
What is the SMILES notation for isothiocyanic acid;thiadiazole?
The canonical SMILES for isothiocyanic acid;thiadiazole is N=C=S.c1csnn1.
What is the InChIKey of isothiocyanic acid;thiadiazole?
The InChIKey is DWUMYIOJIZZTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N2S.CHNS/c1-2-5-4-3-1;2-1-3/h1-2H;2H.
What are the key properties of isothiocyanic acid;thiadiazole?
isothiocyanic acid;thiadiazole has a molecular weight of 145.21 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;thiadiazole is sourced from PubChem (CID 88774621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).