N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide

C8H9NOS3 — CID 12795146

IUPACN-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide
SMILESCSC(=NC(=O)c1cccs1)SC
InChIInChI=1S/C8H9NOS3/c1-11-8(12-2)9-7(10)6-4-3-5-13-6/h3-5H,1-2H3
InChIKeyFDLKICWQOLYWTN-UHFFFAOYSA-N
MW231.37 g/mol
LogP2.97
Rot. Bonds1

About N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide

N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide (PubChem CID 12795146) has the molecular formula C8H9NOS3 and a molecular weight of 231.37 g/mol. Its IUPAC name is N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide
PubChem CID12795146
Molecular FormulaC8H9NOS3
Molecular Weight231.37 g/mol
Exact Mass230.98
IUPAC NameN-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide
SMILESCSC(=NC(=O)c1cccs1)SC
InChIInChI=1S/C8H9NOS3/c1-11-8(12-2)9-7(10)6-4-3-5-13-6/h3-5H,1-2H3
InChIKeyFDLKICWQOLYWTN-UHFFFAOYSA-N
XLogP2.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide?
The IUPAC name of N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide (CID 12795146) is N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide.
What is the SMILES notation for N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide?
The canonical SMILES for N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide is CSC(=NC(=O)c1cccs1)SC.
What is the InChIKey of N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide?
The InChIKey is FDLKICWQOLYWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS3/c1-11-8(12-2)9-7(10)6-4-3-5-13-6/h3-5H,1-2H3.
What are the key properties of N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide?
N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide has a molecular weight of 231.37 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide is sourced from PubChem (CID 12795146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).