2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid

C14H16Cl2N2O2S — CID 143208421

IUPAC2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2N2O2S/c15-11-2-1-10(8-12(11)16)17-14(21)18-5-3-9(4-6-18)7-13(19)20/h1-2,8-9H,3-7H2,(H,17,21)(H,19,20)
InChIKeyNPTOIURJOGAWQM-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.88
Rot. Bonds3

About 2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid

2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid (PubChem CID 143208421) has the molecular formula C14H16Cl2N2O2S and a molecular weight of 347.27 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
PubChem CID143208421
Molecular FormulaC14H16Cl2N2O2S
Molecular Weight347.27 g/mol
Exact Mass346.03
IUPAC Name2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2N2O2S/c15-11-2-1-10(8-12(11)16)17-14(21)18-5-3-9(4-6-18)7-13(19)20/h1-2,8-9H,3-7H2,(H,17,21)(H,19,20)
InChIKeyNPTOIURJOGAWQM-UHFFFAOYSA-N
XLogP3.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 111798594
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid
CID 120515452
2-[1-[(3-chlorophenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 53214090
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
(3S)-N-(3,4-dichlorophenyl)-1-methylpiperidine-3-carboxamide
CID 96596420
1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide
CID 20788469

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid (CID 143208421) is 2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid?
The InChIKey is NPTOIURJOGAWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2S/c15-11-2-1-10(8-12(11)16)17-14(21)18-5-3-9(4-6-18)7-13(19)20/h1-2,8-9H,3-7H2,(H,17,21)(H,19,20).
What are the key properties of 2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid?
2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid has a molecular weight of 347.27 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 143208421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).