N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide

C16H23ClN3O2S2+ — CID 9284197

IUPACN-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H22ClN3O2S2/c1-12-14(17)3-2-4-15(12)18-16(23)20-8-6-19(7-9-20)13-5-10-24(21,22)11-13/h2-4,13H,5-11H2,1H3,(H,18,23)/p+1/t13-/m1/s1
InChIKeyHRUCGCDXCWCNTC-CYBMUJFWSA-O
MW388.97 g/mol
LogP0.73
Rot. Bonds2

About N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide

N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide (PubChem CID 9284197) has the molecular formula C16H23ClN3O2S2+ and a molecular weight of 388.97 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
PubChem CID9284197
Molecular FormulaC16H23ClN3O2S2+
Molecular Weight388.97 g/mol
Exact Mass388.09
IUPAC NameN-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H22ClN3O2S2/c1-12-14(17)3-2-4-15(12)18-16(23)20-8-6-19(7-9-20)13-5-10-24(21,22)11-13/h2-4,13H,5-11H2,1H3,(H,18,23)/p+1/t13-/m1/s1
InChIKeyHRUCGCDXCWCNTC-CYBMUJFWSA-O
XLogP0.73
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.97
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
CID 7345960
methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743351
N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
CID 9284163
N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 970715
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115488
(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8675882
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 8530107
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone
CID 8530168
(3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818252
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea
CID 9232059

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide (CID 9284197) is N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide?
The InChIKey is HRUCGCDXCWCNTC-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H22ClN3O2S2/c1-12-14(17)3-2-4-15(12)18-16(23)20-8-6-19(7-9-20)13-5-10-24(21,22)11-13/h2-4,13H,5-11H2,1H3,(H,18,23)/p+1/t13-/m1/s1.
What are the key properties of N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide?
N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide has a molecular weight of 388.97 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 9284197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).