2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide

C18H26N4O2S — CID 2958488

IUPAC2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2)CC1
InChIInChI=1S/C18H26N4O2S/c1-4-16(23)22-11-9-21(10-12-22)15-7-5-14(6-8-15)19-18(25)20-17(24)13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,24,25)
InChIKeyIHHNJBVYECPFCD-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.21
Rot. Bonds4

About 2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide

2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide (PubChem CID 2958488) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
PubChem CID2958488
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2)CC1
InChIInChI=1S/C18H26N4O2S/c1-4-16(23)22-11-9-21(10-12-22)15-7-5-14(6-8-15)19-18(25)20-17(24)13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,24,25)
InChIKeyIHHNJBVYECPFCD-UHFFFAOYSA-N
XLogP2.21
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.21
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 2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide (CID 2958488) is 2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide is CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2)CC1.
What is the InChIKey of 2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
The InChIKey is IHHNJBVYECPFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-4-16(23)22-11-9-21(10-12-22)15-7-5-14(6-8-15)19-18(25)20-17(24)13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,24,25).
What are the key properties of 2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide has a molecular weight of 362.50 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 2958488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).