N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide

C18H27N4OS+ — CID 9215160

IUPACN-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide
SMILESC=CCNC(=S)N1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C18H26N4OS/c1-4-8-19-18(24)22-11-9-21(10-12-22)13-17(23)20-16-7-5-6-14(2)15(16)3/h4-7H,1,8-13H2,2-3H3,(H,19,24)(H,20,23)/p+1
InChIKeyKZRANUCAEPZUGF-UHFFFAOYSA-O
MW347.51 g/mol
LogP0.50
Rot. Bonds5

About N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9215160) has the molecular formula C18H27N4OS+ and a molecular weight of 347.51 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9215160
Molecular FormulaC18H27N4OS+
Molecular Weight347.51 g/mol
Exact Mass347.19
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide
SMILESC=CCNC(=S)N1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C18H26N4OS/c1-4-8-19-18(24)22-11-9-21(10-12-22)13-17(23)20-16-7-5-6-14(2)15(16)3/h4-7H,1,8-13H2,2-3H3,(H,19,24)(H,20,23)/p+1
InChIKeyKZRANUCAEPZUGF-UHFFFAOYSA-O
XLogP0.50
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9215195
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide
CID 9111340
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-(2,3-dimethylphenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694513
N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9279952
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide
CID 9435166
N-(2,3-dimethylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592404
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 9033863

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide (CID 9215160) is N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide is C=CCNC(=S)N1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is KZRANUCAEPZUGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N4OS/c1-4-8-19-18(24)22-11-9-21(10-12-22)13-17(23)20-16-7-5-6-14(2)15(16)3/h4-7H,1,8-13H2,2-3H3,(H,19,24)(H,20,23)/p+1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 347.51 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9215160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).