(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione

C14H19ClN2O2S — CID 135578993

IUPAC(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCCOc1cc(C(=S)N2CCN(C)CC2)cc(Cl)c1O
InChIInChI=1S/C14H19ClN2O2S/c1-3-19-12-9-10(8-11(15)13(12)18)14(20)17-6-4-16(2)5-7-17/h8-9,18H,3-7H2,1-2H3
InChIKeyXEYYTJPBGHGMOY-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.37
Rot. Bonds3

About (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione

(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione (PubChem CID 135578993) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione
PubChem CID135578993
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCCOc1cc(C(=S)N2CCN(C)CC2)cc(Cl)c1O
InChIInChI=1S/C14H19ClN2O2S/c1-3-19-12-9-10(8-11(15)13(12)18)14(20)17-6-4-16(2)5-7-17/h8-9,18H,3-7H2,1-2H3
InChIKeyXEYYTJPBGHGMOY-UHFFFAOYSA-N
XLogP2.37
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437
(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
CID 137022032
(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione
CID 892521
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
4-amino-2-chloro-6-ethoxyphenol
CID 86120469
(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
CID 4003675
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
CID 3969715
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
CID 4650978
(3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112181
2-chloro-4-[1-(2,4-dimethylpiperazin-1-yl)-2-hydroxyethyl]-6-ethoxyphenol
CID 112540464
(3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 112796082
(3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione
CID 137022081

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
The IUPAC name of (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione (CID 135578993) is (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione.
What is the SMILES notation for (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
The canonical SMILES for (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione is CCOc1cc(C(=S)N2CCN(C)CC2)cc(Cl)c1O.
What is the InChIKey of (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
The InChIKey is XEYYTJPBGHGMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-3-19-12-9-10(8-11(15)13(12)18)14(20)17-6-4-16(2)5-7-17/h8-9,18H,3-7H2,1-2H3.
What are the key properties of (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione has a molecular weight of 314.84 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione is sourced from PubChem (CID 135578993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).