N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide

C20H25N3O4S2 — CID 17375264

IUPACN-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1
InChIInChI=1S/C20H25N3O4S2/c1-15-4-6-19(7-5-15)29(24,25)23-10-8-22(9-11-23)20(28)21-16-12-17(26-2)14-18(13-16)27-3/h4-7,12-14H,8-11H2,1-3H3,(H,21,28)
InChIKeySMDPEVDRZSSLLG-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.72
Rot. Bonds5

About N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide

N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 17375264) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID17375264
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC NameN-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1
InChIInChI=1S/C20H25N3O4S2/c1-15-4-6-19(7-5-15)29(24,25)23-10-8-22(9-11-23)20(28)21-16-12-17(26-2)14-18(13-16)27-3/h4-7,12-14H,8-11H2,1-3H3,(H,21,28)
InChIKeySMDPEVDRZSSLLG-UHFFFAOYSA-N
XLogP2.72
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-{[(2,4-Dimethoxyphenyl)carbamothioyl]amino}ethyl)benzenesulfonamide
CID 1871338
4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 797456
N-(3,5-dimethoxyphenyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 893013
N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1213420
4-({[(2,5-Dimethoxyphenyl)carbamothioyl]amino}methyl)benzenesulfonamide
CID 1324283
N-(3,5-dimethoxyphenyl)-N'-{2-[(4-methylphenyl)thio]ethyl}thiourea
CID 2171186
N-{[(3,5-dimethoxyphenyl)amino]carbonyl}-4-methylbenzenesulfonamide
CID 2172517
N-(3,5-dimethoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 2202680
N-(3,5-dimethoxyphenyl)-4-(diphenylmethyl)-1-piperazinecarbothioamide
CID 2918791
N-(3,5-dimethoxyphenyl)-2-{4-[(4-isopropylphenyl)sulfonyl]piperazin-1-yl}acetamide
CID 3236043
4-[(4-fluorophenyl)sulfonyl]-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8659969
N-(3-methoxyphenyl)-4-(phenylsulfonyl)piperazine-1-carbothioamide
CID 8659851

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide (CID 17375264) is N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is SMDPEVDRZSSLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-15-4-6-19(7-5-15)29(24,25)23-10-8-22(9-11-23)20(28)21-16-12-17(26-2)14-18(13-16)27-3/h4-7,12-14H,8-11H2,1-3H3,(H,21,28).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 435.57 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 17375264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).