(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide

C20H25ClN4S — CID 10172819

IUPAC(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCN(c3ncccc3Cl)C[C@H]2C)cc1
InChIInChI=1S/C20H25ClN4S/c1-14(2)16-6-8-17(9-7-16)23-20(26)25-12-11-24(13-15(25)3)19-18(21)5-4-10-22-19/h4-10,14-15H,11-13H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyIDNATQIFLAYERL-OAHLLOKOSA-N
MW388.97 g/mol
LogP4.77
Rot. Bonds3

About (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide

(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide (PubChem CID 10172819) has the molecular formula C20H25ClN4S and a molecular weight of 388.97 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
PubChem CID10172819
Molecular FormulaC20H25ClN4S
Molecular Weight388.97 g/mol
Exact Mass388.15
IUPAC Name(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCN(c3ncccc3Cl)C[C@H]2C)cc1
InChIInChI=1S/C20H25ClN4S/c1-14(2)16-6-8-17(9-7-16)23-20(26)25-12-11-24(13-15(25)3)19-18(21)5-4-10-22-19/h4-10,14-15H,11-13H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyIDNATQIFLAYERL-OAHLLOKOSA-N
XLogP4.77
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.97
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 20720906
(2R)-N-(4-butan-2-ylphenyl)-2-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 142110725
4-(3-chloro-2-pyridinyl)-1,2-dimethylpiperazine
CID 71195511
1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide
CID 20788469
4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 73081832
4-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]piperazine-1-carboxamide
CID 21037631
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
CID 10115523
4-(3-chloro-2-pyridinyl)-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 142919023
4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 90205997
(2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 157444836
acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane
CID 142918997
2-methyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430396

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide (CID 10172819) is (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide is CC(C)c1ccc(NC(=S)N2CCN(c3ncccc3Cl)C[C@H]2C)cc1.
What is the InChIKey of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The InChIKey is IDNATQIFLAYERL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25ClN4S/c1-14(2)16-6-8-17(9-7-16)23-20(26)25-12-11-24(13-15(25)3)19-18(21)5-4-10-22-19/h4-10,14-15H,11-13H2,1-3H3,(H,23,26)/t15-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide has a molecular weight of 388.97 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 10172819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).