5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione

C16H15NS3 — CID 58171079

IUPAC5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione
SMILESS=C(CCCc1csc2ccccc12)Cc1nccs1
InChIInChI=1S/C16H15NS3/c18-13(10-16-17-8-9-19-16)5-3-4-12-11-20-15-7-2-1-6-14(12)15/h1-2,6-9,11H,3-5,10H2
InChIKeyKYYVIGCYNXYEOC-UHFFFAOYSA-N
MW317.50 g/mol
LogP5.29
Rot. Bonds6

About 5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione

5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione (PubChem CID 58171079) has the molecular formula C16H15NS3 and a molecular weight of 317.50 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione.

Molecular Properties

Compound Name5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione
PubChem CID58171079
Molecular FormulaC16H15NS3
Molecular Weight317.50 g/mol
Exact Mass317.04
IUPAC Name5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione
SMILESS=C(CCCc1csc2ccccc12)Cc1nccs1
InChIInChI=1S/C16H15NS3/c18-13(10-16-17-8-9-19-16)5-3-4-12-11-20-15-7-2-1-6-14(12)15/h1-2,6-9,11H,3-5,10H2
InChIKeyKYYVIGCYNXYEOC-UHFFFAOYSA-N
XLogP5.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorobutyl)-1-benzothiophene
CID 64513988
5-(1-benzothiophen-3-yl)pentan-2-ol
CID 64516739
1-(1-benzothiophen-3-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 79823876
methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate
CID 157489165
4-(1-benzothiophen-3-yl)-N-ethyl-N-(2-hydroxyethyl)butanamide
CID 109468303
N-(2-amino-2-methylpropyl)-4-(1-benzothiophen-3-yl)butanamide;hydrochloride
CID 119629500
4-(1-benzothiophen-3-yl)-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433107
2-(1-benzothiophen-3-yl)-1-pyrazin-2-ylethanol
CID 63738461
5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one
CID 115236729
1-[4-(1-benzothiophen-3-yl)butanoyl]piperidine-4-carboxamide
CID 119159265
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one
CID 119412480
4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride
CID 119417625

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione?
The IUPAC name of 5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione (CID 58171079) is 5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione.
What is the SMILES notation for 5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione?
The canonical SMILES for 5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione is S=C(CCCc1csc2ccccc12)Cc1nccs1.
What is the InChIKey of 5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione?
The InChIKey is KYYVIGCYNXYEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS3/c18-13(10-16-17-8-9-19-16)5-3-4-12-11-20-15-7-2-1-6-14(12)15/h1-2,6-9,11H,3-5,10H2.
What are the key properties of 5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione?
5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione has a molecular weight of 317.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione is sourced from PubChem (CID 58171079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).