(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione

C14H18ClNOS — CID 3577905

IUPAC(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione
SMILESCOc1ccc(C(=S)N2CCC(C)CC2)cc1Cl
InChIInChI=1S/C14H18ClNOS/c1-10-5-7-16(8-6-10)14(18)11-3-4-13(17-2)12(15)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWZPWTKZXQPFRNM-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.76
Rot. Bonds2

About (3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione

(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione (PubChem CID 3577905) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione
PubChem CID3577905
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione
SMILESCOc1ccc(C(=S)N2CCC(C)CC2)cc1Cl
InChIInChI=1S/C14H18ClNOS/c1-10-5-7-16(8-6-10)14(18)11-3-4-13(17-2)12(15)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWZPWTKZXQPFRNM-UHFFFAOYSA-N
XLogP3.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4640773
1-(3-chloro-4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052845
N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126239726
3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 3942245
(4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione
CID 3971938
1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide
CID 963964
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 3957639
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228414

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of (3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione (CID 3577905) is (3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione is COc1ccc(C(=S)N2CCC(C)CC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is WZPWTKZXQPFRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-10-5-7-16(8-6-10)14(18)11-3-4-13(17-2)12(15)9-11/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of (3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione has a molecular weight of 283.82 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 3577905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).