N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide

C20H33N4OS+ — CID 9213693

IUPACN-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCC(C)c1ccc(NC(=S)N2CC[NH+](CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H32N4OS/c1-15(2)16-6-8-17(9-7-16)21-19(26)24-12-10-23(11-13-24)14-18(25)22-20(3,4)5/h6-9,15H,10-14H2,1-5H3,(H,21,26)(H,22,25)/p+1
InChIKeyRJOOUGROVVBQFQ-UHFFFAOYSA-O
MW377.58 g/mol
LogP1.62
Rot. Bonds4

About N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide

N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9213693) has the molecular formula C20H33N4OS+ and a molecular weight of 377.58 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9213693
Molecular FormulaC20H33N4OS+
Molecular Weight377.58 g/mol
Exact Mass377.24
IUPAC NameN-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCC(C)c1ccc(NC(=S)N2CC[NH+](CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H32N4OS/c1-15(2)16-6-8-17(9-7-16)21-19(26)24-12-10-23(11-13-24)14-18(25)22-20(3,4)5/h6-9,15H,10-14H2,1-5H3,(H,21,26)(H,22,25)/p+1
InChIKeyRJOOUGROVVBQFQ-UHFFFAOYSA-O
XLogP1.62
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9213695
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923628
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8916120
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992612
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133940
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9215195
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
2-(4-acetylpiperazin-1-ium-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 8904245
2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
CID 9097200
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8687474

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide (CID 9213693) is N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide is CC(C)c1ccc(NC(=S)N2CC[NH+](CC(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is RJOOUGROVVBQFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N4OS/c1-15(2)16-6-8-17(9-7-16)21-19(26)24-12-10-23(11-13-24)14-18(25)22-20(3,4)5/h6-9,15H,10-14H2,1-5H3,(H,21,26)(H,22,25)/p+1.
What are the key properties of N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 377.58 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9213693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).