N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide

C16H26N4O2S2 — CID 8743472

IUPACN-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NCCN(C)C)CC2)cc1
InChIInChI=1S/C16H26N4O2S2/c1-14-4-6-15(7-5-14)24(21,22)20-12-10-19(11-13-20)16(23)17-8-9-18(2)3/h4-7H,8-13H2,1-3H3,(H,17,23)
InChIKeyNPWMNMRKYOLSCX-UHFFFAOYSA-N
MW370.54 g/mol
LogP0.74
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide

N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8743472) has the molecular formula C16H26N4O2S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8743472
Molecular FormulaC16H26N4O2S2
Molecular Weight370.54 g/mol
Exact Mass370.15
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NCCN(C)C)CC2)cc1
InChIInChI=1S/C16H26N4O2S2/c1-14-4-6-15(7-5-14)24(21,22)20-12-10-19(11-13-20)16(23)17-8-9-18(2)3/h4-7H,8-13H2,1-3H3,(H,17,23)
InChIKeyNPWMNMRKYOLSCX-UHFFFAOYSA-N
XLogP0.74
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 50.74
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

dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
CID 8743471
methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate
CID 8743486
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-[2-(dimethylamino)ethyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 50767976
(3R)-N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156195
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8677531
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 17376319
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide (CID 8743472) is N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide is Cc1ccc(S(=O)(=O)N2CCN(C(=S)NCCN(C)C)CC2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is NPWMNMRKYOLSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S2/c1-14-4-6-15(7-5-14)24(21,22)20-12-10-19(11-13-20)16(23)17-8-9-18(2)3/h4-7H,8-13H2,1-3H3,(H,17,23).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 370.54 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8743472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).