4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide

C16H25N3OS — CID 19655220

IUPAC4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)NCC(C)C)CC1
InChIInChI=1S/C16H25N3OS/c1-13(2)12-17-16(21)19-10-8-18(9-11-19)14-6-4-5-7-15(14)20-3/h4-7,13H,8-12H2,1-3H3,(H,17,21)
InChIKeyDLZPRVNQYDISGG-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.35
Rot. Bonds4

About 4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide

4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide (PubChem CID 19655220) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
PubChem CID19655220
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)NCC(C)C)CC1
InChIInChI=1S/C16H25N3OS/c1-13(2)12-17-16(21)19-10-8-18(9-11-19)14-6-4-5-7-15(14)20-3/h4-7,13H,8-12H2,1-3H3,(H,17,21)
InChIKeyDLZPRVNQYDISGG-UHFFFAOYSA-N
XLogP2.35
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.35
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-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 841458
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3850542
N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 127098637
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 109111214
5-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 109181067
N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3580341
3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 60915055
2-(butan-2-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 108993359

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide (CID 19655220) is 4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide is COc1ccccc1N1CCN(C(=S)NCC(C)C)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide?
The InChIKey is DLZPRVNQYDISGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-13(2)12-17-16(21)19-10-8-18(9-11-19)14-6-4-5-7-15(14)20-3/h4-7,13H,8-12H2,1-3H3,(H,17,21).
What are the key properties of 4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide?
4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide has a molecular weight of 307.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19655220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).