methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate

C12H10N2O2S3 — CID 21449975

IUPACmethyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate
SMILESCS/C(=N\C(=O)c1cccs1)NC(=O)c1cccs1
InChIInChI=1S/C12H10N2O2S3/c1-17-12(13-10(15)8-4-2-6-18-8)14-11(16)9-5-3-7-19-9/h2-7H,1H3,(H,13,14,15,16)
InChIKeyAINUDKWQZDYOSB-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.10
Rot. Bonds2

About methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate

methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate (PubChem CID 21449975) has the molecular formula C12H10N2O2S3 and a molecular weight of 310.43 g/mol. Its IUPAC name is methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate
PubChem CID21449975
Molecular FormulaC12H10N2O2S3
Molecular Weight310.43 g/mol
Exact Mass309.99
IUPAC Namemethyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate
SMILESCS/C(=N\C(=O)c1cccs1)NC(=O)c1cccs1
InChIInChI=1S/C12H10N2O2S3/c1-17-12(13-10(15)8-4-2-6-18-8)14-11(16)9-5-3-7-19-9/h2-7H,1H3,(H,13,14,15,16)
InChIKeyAINUDKWQZDYOSB-UHFFFAOYSA-N
XLogP3.10
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate?
The IUPAC name of methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate (CID 21449975) is methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate.
What is the SMILES notation for methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate?
The canonical SMILES for methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate is CS/C(=N\C(=O)c1cccs1)NC(=O)c1cccs1.
What is the InChIKey of methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate?
The InChIKey is AINUDKWQZDYOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S3/c1-17-12(13-10(15)8-4-2-6-18-8)14-11(16)9-5-3-7-19-9/h2-7H,1H3,(H,13,14,15,16).
What are the key properties of methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate?
methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate has a molecular weight of 310.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N'-bis(thiophene-2-carbonyl)carbamimidothioate is sourced from PubChem (CID 21449975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).