N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide

C22H29N4OS+ — CID 6984365

IUPACN-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4OS/c1-17(2)21(27)24-22(28)23-19-8-10-20(11-9-19)26-14-12-25(13-15-26)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H2,23,24,27,28)/p+1
InChIKeyCDAHIWMTTPJSER-UHFFFAOYSA-O
MW397.57 g/mol
LogP2.06
Rot. Bonds5

About N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide

N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide (PubChem CID 6984365) has the molecular formula C22H29N4OS+ and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
PubChem CID6984365
Molecular FormulaC22H29N4OS+
Molecular Weight397.57 g/mol
Exact Mass397.21
IUPAC NameN-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4OS/c1-17(2)21(27)24-22(28)23-19-8-10-20(11-9-19)26-14-12-25(13-15-26)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H2,23,24,27,28)/p+1
InChIKeyCDAHIWMTTPJSER-UHFFFAOYSA-O
XLogP2.06
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 6985411
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
N-[4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6939888
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 9092458
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide
CID 6965904
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 9163466
3-phenyl-N-[(4-piperidin-1-ylphenyl)carbamothioyl]propanamide
CID 1302092
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 7105914
N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17317961
N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylpropanamide
CID 1302093
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 17092937
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 7032662

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide (CID 6984365) is N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide is CC(C)C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide?
The InChIKey is CDAHIWMTTPJSER-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4OS/c1-17(2)21(27)24-22(28)23-19-8-10-20(11-9-19)26-14-12-25(13-15-26)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H2,23,24,27,28)/p+1.
What are the key properties of N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide?
N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide has a molecular weight of 397.57 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 6984365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).