N,N-dimethylthiophene-3-carbothioamide

C7H9NS2 — CID 819106

IUPACN,N-dimethylthiophene-3-carbothioamide
SMILESCN(C)C(=S)c1ccsc1
InChIInChI=1S/C7H9NS2/c1-8(2)7(9)6-3-4-10-5-6/h3-5H,1-2H3
InChIKeyIIJLACSPKLTSKK-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.99
Rot. Bonds1

About N,N-dimethylthiophene-3-carbothioamide

N,N-dimethylthiophene-3-carbothioamide (PubChem CID 819106) has the molecular formula C7H9NS2 and a molecular weight of 171.29 g/mol. Its IUPAC name is N,N-dimethylthiophene-3-carbothioamide.

Molecular Properties

Compound NameN,N-dimethylthiophene-3-carbothioamide
PubChem CID819106
Molecular FormulaC7H9NS2
Molecular Weight171.29 g/mol
Exact Mass171.02
IUPAC NameN,N-dimethylthiophene-3-carbothioamide
SMILESCN(C)C(=S)c1ccsc1
InChIInChI=1S/C7H9NS2/c1-8(2)7(9)6-3-4-10-5-6/h3-5H,1-2H3
InChIKeyIIJLACSPKLTSKK-UHFFFAOYSA-N
XLogP1.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N,N-dimethylthiophene-3-carbothioamide?
The IUPAC name of N,N-dimethylthiophene-3-carbothioamide (CID 819106) is N,N-dimethylthiophene-3-carbothioamide.
What is the SMILES notation for N,N-dimethylthiophene-3-carbothioamide?
The canonical SMILES for N,N-dimethylthiophene-3-carbothioamide is CN(C)C(=S)c1ccsc1.
What is the InChIKey of N,N-dimethylthiophene-3-carbothioamide?
The InChIKey is IIJLACSPKLTSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS2/c1-8(2)7(9)6-3-4-10-5-6/h3-5H,1-2H3.
What are the key properties of N,N-dimethylthiophene-3-carbothioamide?
N,N-dimethylthiophene-3-carbothioamide has a molecular weight of 171.29 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylthiophene-3-carbothioamide is sourced from PubChem (CID 819106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).