[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

C14H17N3OS3 — CID 7554748

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1cc(C(=O)CSC(=S)N(C)C)c(C)n1-c1nccs1
InChIInChI=1S/C14H17N3OS3/c1-9-7-11(12(18)8-21-14(19)16(3)4)10(2)17(9)13-15-5-6-20-13/h5-7H,8H2,1-4H3
InChIKeyXTUZSXHUHYUGML-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.31
Rot. Bonds4

About [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 7554748) has the molecular formula C14H17N3OS3 and a molecular weight of 339.51 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID7554748
Molecular FormulaC14H17N3OS3
Molecular Weight339.51 g/mol
Exact Mass339.05
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1cc(C(=O)CSC(=S)N(C)C)c(C)n1-c1nccs1
InChIInChI=1S/C14H17N3OS3/c1-9-7-11(12(18)8-21-14(19)16(3)4)10(2)17(9)13-15-5-6-20-13/h5-7H,8H2,1-4H3
InChIKeyXTUZSXHUHYUGML-UHFFFAOYSA-N
XLogP3.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 7554748) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is Cc1cc(C(=O)CSC(=S)N(C)C)c(C)n1-c1nccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is XTUZSXHUHYUGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS3/c1-9-7-11(12(18)8-21-14(19)16(3)4)10(2)17(9)13-15-5-6-20-13/h5-7H,8H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 339.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 7554748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).