N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide

C20H25N3O3S2 — CID 8659962

IUPACN-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C20H25N3O3S2/c1-3-16-4-6-17(7-5-16)21-20(27)22-12-14-23(15-13-22)28(24,25)19-10-8-18(26-2)9-11-19/h4-11H,3,12-15H2,1-2H3,(H,21,27)
InChIKeyBEGHVMPJPAXDHT-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.96
Rot. Bonds5

About N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide

N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8659962) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8659962
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC NameN-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C20H25N3O3S2/c1-3-16-4-6-17(7-5-16)21-20(27)22-12-14-23(15-13-22)28(24,25)19-10-8-18(26-2)9-11-19/h4-11H,3,12-15H2,1-2H3,(H,21,27)
InChIKeyBEGHVMPJPAXDHT-UHFFFAOYSA-N
XLogP2.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8681189
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375192
ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 43076440
N-(4-methoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6470039
diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19711698
1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271569
N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6468041
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
4-(4-methoxyphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 110637834
N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2211578

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide (CID 8659962) is N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide is CCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is BEGHVMPJPAXDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-3-16-4-6-17(7-5-16)21-20(27)22-12-14-23(15-13-22)28(24,25)19-10-8-18(26-2)9-11-19/h4-11H,3,12-15H2,1-2H3,(H,21,27).
What are the key properties of N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 419.57 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8659962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).