N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide

C13H18ClN3O3S2 — CID 1294827

IUPACN-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H18ClN3O3S2/c1-20-12-4-3-10(14)9-11(12)15-13(21)16-5-7-17(8-6-16)22(2,18)19/h3-4,9H,5-8H2,1-2H3,(H,15,21)
InChIKeyKTGMSSGMMSPHPZ-UHFFFAOYSA-N
MW363.89 g/mol
LogP1.62
Rot. Bonds3

About N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide

N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 1294827) has the molecular formula C13H18ClN3O3S2 and a molecular weight of 363.89 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID1294827
Molecular FormulaC13H18ClN3O3S2
Molecular Weight363.89 g/mol
Exact Mass363.05
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H18ClN3O3S2/c1-20-12-4-3-10(14)9-11(12)15-13(21)16-5-7-17(8-6-16)22(2,18)19/h3-4,9H,5-8H2,1-2H3,(H,15,21)
InChIKeyKTGMSSGMMSPHPZ-UHFFFAOYSA-N
XLogP1.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide (CID 1294827) is N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide is COc1ccc(Cl)cc1NC(=S)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is KTGMSSGMMSPHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S2/c1-20-12-4-3-10(14)9-11(12)15-13(21)16-5-7-17(8-6-16)22(2,18)19/h3-4,9H,5-8H2,1-2H3,(H,15,21).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 363.89 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 1294827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).