(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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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).