N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide

C16H17ClN4OS — CID 58974012

IUPACN-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C16H17ClN4OS/c17-12-2-4-13(5-3-12)20-16(23)21-10-6-14(7-11-21)22-15-18-8-1-9-19-15/h1-5,8-9,14H,6-7,10-11H2,(H,20,23)
InChIKeyIHDSFOPXZSTZQA-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.37
Rot. Bonds3

About N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide

N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide (PubChem CID 58974012) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide
PubChem CID58974012
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC NameN-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C16H17ClN4OS/c17-12-2-4-13(5-3-12)20-16(23)21-10-6-14(7-11-21)22-15-18-8-1-9-19-15/h1-5,8-9,14H,6-7,10-11H2,(H,20,23)
InChIKeyIHDSFOPXZSTZQA-UHFFFAOYSA-N
XLogP3.37
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.37
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

1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
4-[tert-butyl(dimethyl)silyl]oxy-N-(4-chlorophenyl)piperidine-1-carbothioamide
CID 118798885
2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 90558704
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
2-(4-chlorophenyl)-N-(4-pyrimidin-2-yloxycyclohexyl)acetamide
CID 91626255
pyridin-4-yl-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558789
4-pyrimidin-2-yloxy-N-thiophen-2-ylpiperidine-1-carboxamide
CID 90558841
N-(4-chlorophenyl)-3-pyrazin-2-yloxypyrrolidine-1-carboxamide
CID 90636300
cyclopropyl-(3-pyrimidin-2-yloxypyrrolidin-1-yl)methanone
CID 122243258
2,2,2-trifluoro-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 90558807
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-chloro-2-pyridinyl)methanone
CID 166335688
N-(4-chlorophenyl)-3-(5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122258569

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide (CID 58974012) is N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide is S=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ncccn2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide?
The InChIKey is IHDSFOPXZSTZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c17-12-2-4-13(5-3-12)20-16(23)21-10-6-14(7-11-21)22-15-18-8-1-9-19-15/h1-5,8-9,14H,6-7,10-11H2,(H,20,23).
What are the key properties of N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide?
N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide has a molecular weight of 348.86 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide is sourced from PubChem (CID 58974012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).