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

C18H26N4O2S — CID 17100668

IUPAC2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)C(C)C)CC1
InChIInChI=1S/C18H26N4O2S/c1-4-16(23)22-11-9-21(10-12-22)15-8-6-5-7-14(15)19-18(25)20-17(24)13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,24,25)
InChIKeyMVHJWCCIZQPLOX-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.21
Rot. Bonds4

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

2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide (PubChem CID 17100668) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
PubChem CID17100668
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)C(C)C)CC1
InChIInChI=1S/C18H26N4O2S/c1-4-16(23)22-11-9-21(10-12-22)15-8-6-5-7-14(15)19-18(25)20-17(24)13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,24,25)
InChIKeyMVHJWCCIZQPLOX-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22778153
N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17110097
3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110092
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 2996595
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577
4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 2958249
4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4530285
2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 5138444
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
CID 929617
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 823948
N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 4000680

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide (CID 17100668) is 2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide is CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
The InChIKey is MVHJWCCIZQPLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-4-16(23)22-11-9-21(10-12-22)15-8-6-5-7-14(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-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide?
2-methyl-N-[[2-(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-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 17100668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).