3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide

C24H30N4O2S — CID 4501384

IUPAC3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC(C)C)cc2)CC1
InChIInChI=1S/C24H30N4O2S/c1-17(2)16-22(29)26-24(31)25-19-8-10-20(11-9-19)27-12-14-28(15-13-27)23(30)21-7-5-4-6-18(21)3/h4-11,17H,12-16H2,1-3H3,(H2,25,26,29,31)
InChIKeyNEYOSSIXRWDBOD-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.82
Rot. Bonds5

About 3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide

3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide (PubChem CID 4501384) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
PubChem CID4501384
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC(C)C)cc2)CC1
InChIInChI=1S/C24H30N4O2S/c1-17(2)16-22(29)26-24(31)25-19-8-10-20(11-9-19)27-12-14-28(15-13-27)23(30)21-7-5-4-6-18(21)3/h4-11,17H,12-16H2,1-3H3,(H2,25,26,29,31)
InChIKeyNEYOSSIXRWDBOD-UHFFFAOYSA-N
XLogP3.82
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.82
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

2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4501591
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 17091740
2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
CID 17251758
2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21167344
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
(2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 1056129
(E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17317851
5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4501388
3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 1397280
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056092
2-methoxy-3-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2948670

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The IUPAC name of 3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide (CID 4501384) is 3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The canonical SMILES for 3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC(C)C)cc2)CC1.
What is the InChIKey of 3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The InChIKey is NEYOSSIXRWDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-17(2)16-22(29)26-24(31)25-19-8-10-20(11-9-19)27-12-14-28(15-13-27)23(30)21-7-5-4-6-18(21)3/h4-11,17H,12-16H2,1-3H3,(H2,25,26,29,31).
What are the key properties of 3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide has a molecular weight of 438.60 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 4501384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).