3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide

C8H15NOS2 — CID 18409948

IUPAC3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide
SMILESCC(=S)C(C)(C)CC(=O)NCS
InChIInChI=1S/C8H15NOS2/c1-6(12)8(2,3)4-7(10)9-5-11/h11H,4-5H2,1-3H3,(H,9,10)
InChIKeyWJWQJXKTPITIKM-UHFFFAOYSA-N
MW205.35 g/mol
LogP1.80
Rot. Bonds4

About 3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide

3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide (PubChem CID 18409948) has the molecular formula C8H15NOS2 and a molecular weight of 205.35 g/mol. Its IUPAC name is 3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide.

Molecular Properties

Compound Name3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide
PubChem CID18409948
Molecular FormulaC8H15NOS2
Molecular Weight205.35 g/mol
Exact Mass205.06
IUPAC Name3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide
SMILESCC(=S)C(C)(C)CC(=O)NCS
InChIInChI=1S/C8H15NOS2/c1-6(12)8(2,3)4-7(10)9-5-11/h11H,4-5H2,1-3H3,(H,9,10)
InChIKeyWJWQJXKTPITIKM-UHFFFAOYSA-N
XLogP1.80
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide?
The IUPAC name of 3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide (CID 18409948) is 3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide.
What is the SMILES notation for 3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide?
The canonical SMILES for 3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide is CC(=S)C(C)(C)CC(=O)NCS.
What is the InChIKey of 3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide?
The InChIKey is WJWQJXKTPITIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS2/c1-6(12)8(2,3)4-7(10)9-5-11/h11H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide?
3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide has a molecular weight of 205.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-sulfanylidene-N-(sulfanylmethyl)pentanamide is sourced from PubChem (CID 18409948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).