4-benzoyl-N-butylpiperazine-1-carbothioamide

C16H23N3OS — CID 7945044

IUPAC4-benzoyl-N-butylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-2-3-9-17-16(21)19-12-10-18(11-13-19)15(20)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,17,21)
InChIKeyMFHRFCHYWKVLLF-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.12
Rot. Bonds4

About 4-benzoyl-N-butylpiperazine-1-carbothioamide

4-benzoyl-N-butylpiperazine-1-carbothioamide (PubChem CID 7945044) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-benzoyl-N-butylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzoyl-N-butylpiperazine-1-carbothioamide
PubChem CID7945044
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name4-benzoyl-N-butylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-2-3-9-17-16(21)19-12-10-18(11-13-19)15(20)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,17,21)
InChIKeyMFHRFCHYWKVLLF-UHFFFAOYSA-N
XLogP2.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8787567
2-(4-benzoylpiperazin-1-yl)-N-pentylacetamide
CID 8597427
N-butylazetidine-1-carbothioamide
CID 115576699
1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
N-[2-(1-benzoylpiperidin-4-yl)ethyl]pentanamide
CID 46379006
N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8696519
N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide
CID 8789075
N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291263
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
CID 17283707
N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 115575040
N-butyl-2-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]acetamide
CID 27741719

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-butylpiperazine-1-carbothioamide?
The IUPAC name of 4-benzoyl-N-butylpiperazine-1-carbothioamide (CID 7945044) is 4-benzoyl-N-butylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-benzoyl-N-butylpiperazine-1-carbothioamide?
The canonical SMILES for 4-benzoyl-N-butylpiperazine-1-carbothioamide is CCCCNC(=S)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 4-benzoyl-N-butylpiperazine-1-carbothioamide?
The InChIKey is MFHRFCHYWKVLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-2-3-9-17-16(21)19-12-10-18(11-13-19)15(20)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,17,21).
What are the key properties of 4-benzoyl-N-butylpiperazine-1-carbothioamide?
4-benzoyl-N-butylpiperazine-1-carbothioamide has a molecular weight of 305.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-butylpiperazine-1-carbothioamide is sourced from PubChem (CID 7945044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).