[5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione

C16H16Cl2N2OS — CID 3588620

IUPAC[5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione
SMILESCN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1
InChIInChI=1S/C16H16Cl2N2OS/c1-19-6-8-20(9-7-19)16(22)15-5-4-14(21-15)12-10-11(17)2-3-13(12)18/h2-5,10H,6-9H2,1H3
InChIKeyPDOOHGJKJOJDBE-UHFFFAOYSA-N
MW355.29 g/mol
LogP4.18
Rot. Bonds2

About [5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione

[5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione (PubChem CID 3588620) has the molecular formula C16H16Cl2N2OS and a molecular weight of 355.29 g/mol. Its IUPAC name is [5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name[5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione
PubChem CID3588620
Molecular FormulaC16H16Cl2N2OS
Molecular Weight355.29 g/mol
Exact Mass354.04
IUPAC Name[5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione
SMILESCN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1
InChIInChI=1S/C16H16Cl2N2OS/c1-19-6-8-20(9-7-19)16(22)15-5-4-14(21-15)12-10-11(17)2-3-13(12)18/h2-5,10H,6-9H2,1H3
InChIKeyPDOOHGJKJOJDBE-UHFFFAOYSA-N
XLogP4.18
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_amide_A(6)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3-Chlorophenyl)furan-2-carbothioyl]piperidine
CID 741694
(5-(2,4-Dichlorophenyl)furan-2-yl)(pyrrolidin-1-yl)methanethione
CID 936298
1-{[5-(4-Chlorophenyl)-2-furyl]methyl}piperidine
CID 782099
[5-(3,4-Dichlorophenyl)furan-2-yl]-morpholin-4-ylmethanethione
CID 947873
4-[5-(2,5-Dichlorophenyl)furan-2-carbonyl]morpholine
CID 1084406
[5-(2-Chlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 4494608
[5-(2-Chlorophenyl)-2-furyl]-(3-methylpiperidino)methanone
CID 18105311
3-[4-[5-(3,4-Dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
CID 647949
3-(4-(5-(4-Chlorophenyl)furan-2-carbonothioyl)piperazin-1-yl)propanenitrile
CID 650965
(5-(2,4-Dichlorophenyl)furan-2-yl)(4-methylpiperidin-1-yl)methanethione
CID 2018906
[5-(2,5-Dichloro-phenyl)-furan-2-yl]-piperidin-1-yl-methanethione
CID 786412
1-{[5-(4-Chlorophenyl)-2-furyl]carbonothioyl}piperidine
CID 796821

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione?
The IUPAC name of [5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione (CID 3588620) is [5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione.
What is the SMILES notation for [5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione?
The canonical SMILES for [5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione is CN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1.
What is the InChIKey of [5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione?
The InChIKey is PDOOHGJKJOJDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2OS/c1-19-6-8-20(9-7-19)16(22)15-5-4-14(21-15)12-10-11(17)2-3-13(12)18/h2-5,10H,6-9H2,1H3.
What are the key properties of [5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione?
[5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione has a molecular weight of 355.29 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione is sourced from PubChem (CID 3588620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).