N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide

C21H21N3O3S3 — CID 2502086

IUPACN-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1cccs1)N1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C21H21N3O3S3/c25-30(26,20-7-4-16-29-20)24-14-12-23(13-15-24)21(28)22-17-8-10-19(11-9-17)27-18-5-2-1-3-6-18/h1-11,16H,12-15H2,(H,22,28)
InChIKeyGTOLZBQSVBPZBZ-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.24
Rot. Bonds5

About N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide

N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide (PubChem CID 2502086) has the molecular formula C21H21N3O3S3 and a molecular weight of 459.62 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
PubChem CID2502086
Molecular FormulaC21H21N3O3S3
Molecular Weight459.62 g/mol
Exact Mass459.07
IUPAC NameN-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1cccs1)N1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C21H21N3O3S3/c25-30(26,20-7-4-16-29-20)24-14-12-23(13-15-24)21(28)22-17-8-10-19(11-9-17)27-18-5-2-1-3-6-18/h1-11,16H,12-15H2,(H,22,28)
InChIKeyGTOLZBQSVBPZBZ-UHFFFAOYSA-N
XLogP4.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.24
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

(2S)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 2399708
(2R)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 2399709
N-methyl-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 7944078
2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 110346389
N-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 3497946
1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23959078
1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 1314895
4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
CID 4846158
4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 2460838
N-[4-(difluoromethoxy)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 4818683
4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8681189
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457

Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide (CID 2502086) is N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide is O=S(=O)(c1cccs1)N1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide?
The InChIKey is GTOLZBQSVBPZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S3/c25-30(26,20-7-4-16-29-20)24-14-12-23(13-15-24)21(28)22-17-8-10-19(11-9-17)27-18-5-2-1-3-6-18/h1-11,16H,12-15H2,(H,22,28).
What are the key properties of N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide?
N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide has a molecular weight of 459.62 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2502086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).