1,3-thiazol-2-yl carbamodithioate

C4H4N2S3 — CID 154362539

IUPAC1,3-thiazol-2-yl carbamodithioate
SMILESNC(=S)Sc1nccs1
InChIInChI=1S/C4H4N2S3/c5-3(7)9-4-6-1-2-8-4/h1-2H,(H2,5,7)
InChIKeyRUBVUESBRNHFND-UHFFFAOYSA-N
MW176.29 g/mol
LogP1.48
Rot. Bonds1

About 1,3-thiazol-2-yl carbamodithioate

1,3-thiazol-2-yl carbamodithioate (PubChem CID 154362539) has the molecular formula C4H4N2S3 and a molecular weight of 176.29 g/mol. Its IUPAC name is 1,3-thiazol-2-yl carbamodithioate.

Molecular Properties

Compound Name1,3-thiazol-2-yl carbamodithioate
PubChem CID154362539
Molecular FormulaC4H4N2S3
Molecular Weight176.29 g/mol
Exact Mass175.95
IUPAC Name1,3-thiazol-2-yl carbamodithioate
SMILESNC(=S)Sc1nccs1
InChIInChI=1S/C4H4N2S3/c5-3(7)9-4-6-1-2-8-4/h1-2H,(H2,5,7)
InChIKeyRUBVUESBRNHFND-UHFFFAOYSA-N
XLogP1.48
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-thiazol-2-ylsulfanylformic acid
CID 88841214
1,3-thiazol-2-yl N,N-diethylcarbamodithioate
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2-(1,3-thiazol-2-yltetrasulfanyl)-1,3-thiazole
CID 141178698
benzene;2-(disulfanyl)-1,3-thiazole
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2-(1,3-thiazol-2-ylsulfanyl)pyrimidin-4-amine
CID 116798231
2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111465994
2-(1,3-thiazol-2-ylsulfanyl)butanamide
CID 62900689
2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
CID 153332643
2-(difluoromethylsulfanyl)-1,3-thiazole
CID 173363309
trans-(1S,2S)-2-(1,3-thiazol-2-ylsulfanyl)cyclopentan-1-ol
CID 102735696
3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 12923406
4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide
CID 61218361

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-yl carbamodithioate?
The IUPAC name of 1,3-thiazol-2-yl carbamodithioate (CID 154362539) is 1,3-thiazol-2-yl carbamodithioate.
What is the SMILES notation for 1,3-thiazol-2-yl carbamodithioate?
The canonical SMILES for 1,3-thiazol-2-yl carbamodithioate is NC(=S)Sc1nccs1.
What is the InChIKey of 1,3-thiazol-2-yl carbamodithioate?
The InChIKey is RUBVUESBRNHFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S3/c5-3(7)9-4-6-1-2-8-4/h1-2H,(H2,5,7).
What are the key properties of 1,3-thiazol-2-yl carbamodithioate?
1,3-thiazol-2-yl carbamodithioate has a molecular weight of 176.29 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-yl carbamodithioate is sourced from PubChem (CID 154362539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).