N-(3-propan-2-ylthiophen-2-yl)ethanethioamide

C9H13NS2 — CID 134437612

IUPACN-(3-propan-2-ylthiophen-2-yl)ethanethioamide
SMILESCC(=S)Nc1sccc1C(C)C
InChIInChI=1S/C9H13NS2/c1-6(2)8-4-5-12-9(8)10-7(3)11/h4-6H,1-3H3,(H,10,11)
InChIKeyKZZVRBXUGTWNJG-UHFFFAOYSA-N
MW199.34 g/mol
LogP3.63
Rot. Bonds2

About N-(3-propan-2-ylthiophen-2-yl)ethanethioamide

N-(3-propan-2-ylthiophen-2-yl)ethanethioamide (PubChem CID 134437612) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is N-(3-propan-2-ylthiophen-2-yl)ethanethioamide.

Molecular Properties

Compound NameN-(3-propan-2-ylthiophen-2-yl)ethanethioamide
PubChem CID134437612
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC NameN-(3-propan-2-ylthiophen-2-yl)ethanethioamide
SMILESCC(=S)Nc1sccc1C(C)C
InChIInChI=1S/C9H13NS2/c1-6(2)8-4-5-12-9(8)10-7(3)11/h4-6H,1-3H3,(H,10,11)
InChIKeyKZZVRBXUGTWNJG-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-(3-propan-2-ylthiophen-2-yl)ethanethioamide?
The IUPAC name of N-(3-propan-2-ylthiophen-2-yl)ethanethioamide (CID 134437612) is N-(3-propan-2-ylthiophen-2-yl)ethanethioamide.
What is the SMILES notation for N-(3-propan-2-ylthiophen-2-yl)ethanethioamide?
The canonical SMILES for N-(3-propan-2-ylthiophen-2-yl)ethanethioamide is CC(=S)Nc1sccc1C(C)C.
What is the InChIKey of N-(3-propan-2-ylthiophen-2-yl)ethanethioamide?
The InChIKey is KZZVRBXUGTWNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS2/c1-6(2)8-4-5-12-9(8)10-7(3)11/h4-6H,1-3H3,(H,10,11).
What are the key properties of N-(3-propan-2-ylthiophen-2-yl)ethanethioamide?
N-(3-propan-2-ylthiophen-2-yl)ethanethioamide has a molecular weight of 199.34 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-ylthiophen-2-yl)ethanethioamide is sourced from PubChem (CID 134437612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).