4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide

C14H20ClN3S — CID 8626833

IUPAC4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C14H20ClN3S/c1-11(2)16-14(19)18-9-7-17(8-10-18)13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3,(H,16,19)
InChIKeyQEZNKDYVSSNDIJ-UHFFFAOYSA-N
MW297.85 g/mol
LogP2.74
Rot. Bonds2

About 4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide

4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide (PubChem CID 8626833) has the molecular formula C14H20ClN3S and a molecular weight of 297.85 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
PubChem CID8626833
Molecular FormulaC14H20ClN3S
Molecular Weight297.85 g/mol
Exact Mass297.11
IUPAC Name4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C14H20ClN3S/c1-11(2)16-14(19)18-9-7-17(8-10-18)13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3,(H,16,19)
InChIKeyQEZNKDYVSSNDIJ-UHFFFAOYSA-N
XLogP2.74
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
CID 2459541
4-(2-chlorophenyl)-N-cyclopropylpiperazine-1-carbothioamide
CID 8626878
4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8626829
N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2375700
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 23905679
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 28933878
1-(2-chlorophenyl)-4-prop-1-en-2-ylpiperazine
CID 142506773
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
N-propan-2-yl-1,3-dihydroisoindole-2-carbothioamide
CID 115616218
2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 18545021
4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid
CID 134498265

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide (CID 8626833) is 4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide is CC(C)NC(=S)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide?
The InChIKey is QEZNKDYVSSNDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-11(2)16-14(19)18-9-7-17(8-10-18)13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3,(H,16,19).
What are the key properties of 4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide?
4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide has a molecular weight of 297.85 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 8626833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).