2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide

C16H22BrN4OS+ — CID 9237112

IUPAC2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
SMILESO=C(C[NH+]1CCN(C(=S)Nc2cccc(Br)c2)CC1)NC1CC1
InChIInChI=1S/C16H21BrN4OS/c17-12-2-1-3-14(10-12)19-16(23)21-8-6-20(7-9-21)11-15(22)18-13-4-5-13/h1-3,10,13H,4-9,11H2,(H,18,22)(H,19,23)/p+1
InChIKeyQGKKADJDKNVYLE-UHFFFAOYSA-O
MW398.35 g/mol
LogP0.62
Rot. Bonds4

About 2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide

2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide (PubChem CID 9237112) has the molecular formula C16H22BrN4OS+ and a molecular weight of 398.35 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
PubChem CID9237112
Molecular FormulaC16H22BrN4OS+
Molecular Weight398.35 g/mol
Exact Mass397.07
IUPAC Name2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
SMILESO=C(C[NH+]1CCN(C(=S)Nc2cccc(Br)c2)CC1)NC1CC1
InChIInChI=1S/C16H21BrN4OS/c17-12-2-1-3-14(10-12)19-16(23)21-8-6-20(7-9-21)11-15(22)18-13-4-5-13/h1-3,10,13H,4-9,11H2,(H,18,22)(H,19,23)/p+1
InChIKeyQGKKADJDKNVYLE-UHFFFAOYSA-O
XLogP0.62
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 50.62
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

2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
CID 9097200
4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide
CID 9237940
N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2117154
N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161088
2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9217793
N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7303037
4-N-(3-bromophenyl)-1-N-cyclopropylbenzene-1,4-dicarboxamide
CID 109043419
N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 2712621
N-(3-bromophenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930273
(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 9235389
N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9215195
N-(3-bromophenyl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide (CID 9237112) is 2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide is O=C(C[NH+]1CCN(C(=S)Nc2cccc(Br)c2)CC1)NC1CC1.
What is the InChIKey of 2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide?
The InChIKey is QGKKADJDKNVYLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21BrN4OS/c17-12-2-1-3-14(10-12)19-16(23)21-8-6-20(7-9-21)11-15(22)18-13-4-5-13/h1-3,10,13H,4-9,11H2,(H,18,22)(H,19,23)/p+1.
What are the key properties of 2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide?
2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide has a molecular weight of 398.35 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 9237112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).