4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide

C15H22N4OS — CID 63344009

IUPAC4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide
SMILESCCC(C(N)=S)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C15H22N4OS/c1-2-13(14(16)21)18-8-10-19(11-9-18)15(20)17-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H2,16,21)(H,17,20)
InChIKeyRLFBSYAPQXRTAZ-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.90
Rot. Bonds4

About 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide

4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide (PubChem CID 63344009) has the molecular formula C15H22N4OS and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide
PubChem CID63344009
Molecular FormulaC15H22N4OS
Molecular Weight306.43 g/mol
Exact Mass306.15
IUPAC Name4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide
SMILESCCC(C(N)=S)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C15H22N4OS/c1-2-13(14(16)21)18-8-10-19(11-9-18)15(20)17-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H2,16,21)(H,17,20)
InChIKeyRLFBSYAPQXRTAZ-UHFFFAOYSA-N
XLogP1.90
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide
CID 63340347
4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide
CID 63344139
4-heptan-2-yl-N-phenylpiperazine-1-carboxamide
CID 110174858
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340136
4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide
CID 110174868
N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 63343703
2-(4-butanoylpiperazin-1-yl)butanethioamide
CID 63340184
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide
CID 82898823
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240911

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide (CID 63344009) is 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide is CCC(C(N)=S)N1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide?
The InChIKey is RLFBSYAPQXRTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-2-13(14(16)21)18-8-10-19(11-9-18)15(20)17-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H2,16,21)(H,17,20).
What are the key properties of 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide?
4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 63344009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).