bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione

C29H28N2S3 — CID 58903320

IUPACbis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione
SMILESS=C(SC(CCc1ccccc1)c1ccncc1)SC(CCc1ccccc1)c1ccncc1
InChIInChI=1S/C29H28N2S3/c32-29(33-27(25-15-19-30-20-16-25)13-11-23-7-3-1-4-8-23)34-28(26-17-21-31-22-18-26)14-12-24-9-5-2-6-10-24/h1-10,15-22,27-28H,11-14H2
InChIKeyXKFAYRRFZGJUDB-UHFFFAOYSA-N
MW500.76 g/mol
LogP8.28
Rot. Bonds10

About bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione

bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione (PubChem CID 58903320) has the molecular formula C29H28N2S3 and a molecular weight of 500.76 g/mol. Its IUPAC name is bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione.

Molecular Properties

Compound Namebis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione
PubChem CID58903320
Molecular FormulaC29H28N2S3
Molecular Weight500.76 g/mol
Exact Mass500.14
IUPAC Namebis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione
SMILESS=C(SC(CCc1ccccc1)c1ccncc1)SC(CCc1ccccc1)c1ccncc1
InChIInChI=1S/C29H28N2S3/c32-29(33-27(25-15-19-30-20-16-25)13-11-23-7-3-1-4-8-23)34-28(26-17-21-31-22-18-26)14-12-24-9-5-2-6-10-24/h1-10,15-22,27-28H,11-14H2
InChIKeyXKFAYRRFZGJUDB-UHFFFAOYSA-N
XLogP8.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-methyl-1-phenylpentan-3-yl)pyridine
CID 19783307
4-(3-bromo-5-phenylpentan-2-yl)pyridine
CID 66452661
4-(7-phenylheptan-2-yl)pyridine
CID 14883828
4-(4-phenylbutyl)pyridine;hydrochloride
CID 117066828
4-(6-phenylhexyl)pyridine;hydrochloride
CID 117067698
4-phenyl-N-(pyridin-4-ylmethyl)butan-2-amine;hydrochloride
CID 17206485
(3S)-3-phenyl-3-pyridin-4-ylpropan-1-ol
CID 26792906
[3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate
CID 121422646
1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100559549
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 3246771
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
3-phenyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 28646793

Frequently Asked Questions

What is the IUPAC name of bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione?
The IUPAC name of bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione (CID 58903320) is bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione.
What is the SMILES notation for bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione?
The canonical SMILES for bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione is S=C(SC(CCc1ccccc1)c1ccncc1)SC(CCc1ccccc1)c1ccncc1.
What is the InChIKey of bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione?
The InChIKey is XKFAYRRFZGJUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2S3/c32-29(33-27(25-15-19-30-20-16-25)13-11-23-7-3-1-4-8-23)34-28(26-17-21-31-22-18-26)14-12-24-9-5-2-6-10-24/h1-10,15-22,27-28H,11-14H2.
What are the key properties of bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione?
bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione has a molecular weight of 500.76 g/mol, XLogP of 8.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione is sourced from PubChem (CID 58903320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).