N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide

C17H27N3S — CID 19289719

IUPACN-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(Cc2ccccc2C)CC1
InChIInChI=1S/C17H27N3S/c1-4-15(3)18-17(21)20-11-9-19(10-12-20)13-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3,(H,18,21)
InChIKeyJPYUWZQEBSJHSR-UHFFFAOYSA-N
MW305.49 g/mol
LogP2.79
Rot. Bonds4

About N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide

N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289719) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID19289719
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC NameN-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(Cc2ccccc2C)CC1
InChIInChI=1S/C17H27N3S/c1-4-15(3)18-17(21)20-11-9-19(10-12-20)13-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3,(H,18,21)
InChIKeyJPYUWZQEBSJHSR-UHFFFAOYSA-N
XLogP2.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.79
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

N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291721
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574348
methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19388508
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
N-[(2R)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 8641727
N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 134437838
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 23905679
4-[(2-methylphenyl)methyl]-N-propylpiperazine-1-carboxamide
CID 47120804
2-fluoro-1-[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
CID 154706420
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide (CID 19289719) is N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide is CCC(C)NC(=S)N1CCN(Cc2ccccc2C)CC1.
What is the InChIKey of N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is JPYUWZQEBSJHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-4-15(3)18-17(21)20-11-9-19(10-12-20)13-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3,(H,18,21).
What are the key properties of N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?
N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 305.49 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).