2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide

C14H23N3S2 — CID 82430835

IUPAC2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide
SMILESCCc1nc(CCN2CCCCCC2)sc1C(N)=S
InChIInChI=1S/C14H23N3S2/c1-2-11-13(14(15)18)19-12(16-11)7-10-17-8-5-3-4-6-9-17/h2-10H2,1H3,(H2,15,18)
InChIKeyMTTIFXHUFKMVNR-UHFFFAOYSA-N
MW297.49 g/mol
LogP2.76
Rot. Bonds5

About 2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide

2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide (PubChem CID 82430835) has the molecular formula C14H23N3S2 and a molecular weight of 297.49 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide
PubChem CID82430835
Molecular FormulaC14H23N3S2
Molecular Weight297.49 g/mol
Exact Mass297.13
IUPAC Name2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide
SMILESCCc1nc(CCN2CCCCCC2)sc1C(N)=S
InChIInChI=1S/C14H23N3S2/c1-2-11-13(14(15)18)19-12(16-11)7-10-17-8-5-3-4-6-9-17/h2-10H2,1H3,(H2,15,18)
InChIKeyMTTIFXHUFKMVNR-UHFFFAOYSA-N
XLogP2.76
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide (CID 82430835) is 2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide is CCc1nc(CCN2CCCCCC2)sc1C(N)=S.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide?
The InChIKey is MTTIFXHUFKMVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S2/c1-2-11-13(14(15)18)19-12(16-11)7-10-17-8-5-3-4-6-9-17/h2-10H2,1H3,(H2,15,18).
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide?
2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide has a molecular weight of 297.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82430835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).