N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide

C18H26N4O2S — CID 2968639

IUPACN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC)cc2)CC1
InChIInChI=1S/C18H26N4O2S/c1-3-5-17(24)22-12-10-21(11-13-22)15-8-6-14(7-9-15)19-18(25)20-16(23)4-2/h6-9H,3-5,10-13H2,1-2H3,(H2,19,20,23,25)
InChIKeyIZQKYQDQGMOXDM-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.36
Rot. Bonds5

About N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide

N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide (PubChem CID 2968639) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
PubChem CID2968639
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC NameN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC)cc2)CC1
InChIInChI=1S/C18H26N4O2S/c1-3-5-17(24)22-12-10-21(11-13-22)15-8-6-14(7-9-15)19-18(25)20-16(23)4-2/h6-9H,3-5,10-13H2,1-2H3,(H2,19,20,23,25)
InChIKeyIZQKYQDQGMOXDM-UHFFFAOYSA-N
XLogP2.36
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide (CID 2968639) is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC)cc2)CC1.
What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
The InChIKey is IZQKYQDQGMOXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-3-5-17(24)22-12-10-21(11-13-22)15-8-6-14(7-9-15)19-18(25)20-16(23)4-2/h6-9H,3-5,10-13H2,1-2H3,(H2,19,20,23,25).
What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide has a molecular weight of 362.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 2968639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).