N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide

C23H30N4OS — CID 3814369

IUPACN-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H30N4OS/c1-18(2)16-22(28)25-23(29)24-20-8-10-21(11-9-20)27-14-12-26(13-15-27)17-19-6-4-3-5-7-19/h3-11,18H,12-17H2,1-2H3,(H2,24,25,28,29)
InChIKeyQZZBSCKRIKUAMO-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.87
Rot. Bonds6

About N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide

N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 3814369) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
PubChem CID3814369
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC NameN-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H30N4OS/c1-18(2)16-22(28)25-23(29)24-20-8-10-21(11-9-20)27-14-12-26(13-15-27)17-19-6-4-3-5-7-19/h3-11,18H,12-17H2,1-2H3,(H2,24,25,28,29)
InChIKeyQZZBSCKRIKUAMO-UHFFFAOYSA-N
XLogP3.87
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 1397280
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 4501384
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 17091740
(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17116358
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-3-methylbutanamide
CID 113013734
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 19629547
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17116356
3-phenyl-N-[(4-piperidin-1-ylphenyl)carbamothioyl]propanamide
CID 1302092
2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 26579098
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17318215
N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylpropanamide
CID 1302093
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide (CID 3814369) is N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The InChIKey is QZZBSCKRIKUAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-18(2)16-22(28)25-23(29)24-20-8-10-21(11-9-20)27-14-12-26(13-15-27)17-19-6-4-3-5-7-19/h3-11,18H,12-17H2,1-2H3,(H2,24,25,28,29).
What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide?
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 410.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 3814369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).