N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide

C13H18ClN3O2S2 — CID 970715

IUPACN-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H18ClN3O2S2/c1-10-11(14)4-3-5-12(10)15-13(20)16-6-8-17(9-7-16)21(2,18)19/h3-5H,6-9H2,1-2H3,(H,15,20)
InChIKeyMIVQFEJCBDNCBY-UHFFFAOYSA-N
MW347.89 g/mol
LogP1.92
Rot. Bonds2

About N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide

N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 970715) has the molecular formula C13H18ClN3O2S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID970715
Molecular FormulaC13H18ClN3O2S2
Molecular Weight347.89 g/mol
Exact Mass347.05
IUPAC NameN-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H18ClN3O2S2/c1-10-11(14)4-3-5-12(10)15-13(20)16-6-8-17(9-7-16)21(2,18)19/h3-5H,6-9H2,1-2H3,(H,15,20)
InChIKeyMIVQFEJCBDNCBY-UHFFFAOYSA-N
XLogP1.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743351
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076989
N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654969
N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
CID 8560202
N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
CID 9284197
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 26589786
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
N-(3-chloro-2-methylphenyl)-2-(4-sulfamoylpiperazin-1-yl)acetamide
CID 134038865
N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
CID 17262191
N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17297988
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide (CID 970715) is N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is MIVQFEJCBDNCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S2/c1-10-11(14)4-3-5-12(10)15-13(20)16-6-8-17(9-7-16)21(2,18)19/h3-5H,6-9H2,1-2H3,(H,15,20).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 347.89 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 970715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).