2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate

C8H9N3S3 — CID 127029081

IUPAC2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate
SMILESN#CCCSC(=S)NCc1cncs1
InChIInChI=1S/C8H9N3S3/c9-2-1-3-13-8(12)11-5-7-4-10-6-14-7/h4,6H,1,3,5H2,(H,11,12)
InChIKeyLWFWUDXIQDASMO-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.16
Rot. Bonds4

About 2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate

2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate (PubChem CID 127029081) has the molecular formula C8H9N3S3 and a molecular weight of 243.38 g/mol. Its IUPAC name is 2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate
PubChem CID127029081
Molecular FormulaC8H9N3S3
Molecular Weight243.38 g/mol
Exact Mass243.00
IUPAC Name2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate
SMILESN#CCCSC(=S)NCc1cncs1
InChIInChI=1S/C8H9N3S3/c9-2-1-3-13-8(12)11-5-7-4-10-6-14-7/h4,6H,1,3,5H2,(H,11,12)
InChIKeyLWFWUDXIQDASMO-UHFFFAOYSA-N
XLogP2.16
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate?
The IUPAC name of 2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate (CID 127029081) is 2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate?
The canonical SMILES for 2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate is N#CCCSC(=S)NCc1cncs1.
What is the InChIKey of 2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate?
The InChIKey is LWFWUDXIQDASMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S3/c9-2-1-3-13-8(12)11-5-7-4-10-6-14-7/h4,6H,1,3,5H2,(H,11,12).
What are the key properties of 2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate?
2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate has a molecular weight of 243.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl N-(1,3-thiazol-5-ylmethyl)carbamodithioate is sourced from PubChem (CID 127029081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).