N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide

C17H20N4O3S3 — CID 2219044

IUPACN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C17H20N4O3S3/c1-27(23,24)21-10-8-20(9-11-21)14-6-3-2-5-13(14)18-17(25)19-16(22)15-7-4-12-26-15/h2-7,12H,8-11H2,1H3,(H2,18,19,22,25)
InChIKeyOOUFLWCFZICBDJ-UHFFFAOYSA-N
MW424.57 g/mol
LogP1.96
Rot. Bonds4

About N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 2219044) has the molecular formula C17H20N4O3S3 and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID2219044
Molecular FormulaC17H20N4O3S3
Molecular Weight424.57 g/mol
Exact Mass424.07
IUPAC NameN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C17H20N4O3S3/c1-27(23,24)21-10-8-20(9-11-21)14-6-3-2-5-13(14)18-17(25)19-16(22)15-7-4-12-26-15/h2-7,12H,8-11H2,1H3,(H2,18,19,22,25)
InChIKeyOOUFLWCFZICBDJ-UHFFFAOYSA-N
XLogP1.96
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(diethylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 817337
N-[(4-sulfamoylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 1828675
N-((4-morpholinophenyl)carbamothioyl)thiophene-2-carboxamide
CID 718042
N-(4-Fluorophenyl)-4-(piperidine-1-sulfonyl)thiophene-2-carboxamide
CID 1252955
N-{[4-(piperidin-1-yl)phenyl]carbamothioyl}thiophene-2-carboxamide
CID 716779
N-[4-(4-methyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 718994
N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
CID 729935
N-({[2-(1-piperidinyl)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide
CID 889832
N-((4-(pyrrolidin-1-ylsulfonyl)phenyl)carbamothioyl)thiophene-2-carboxamide
CID 1014398
N-{[(4-{[ethyl(phenyl)amino]sulfonyl}phenyl)amino]carbonothioyl}-2-thiophenecarboxamide
CID 1015429
N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-2-thiophenecarboxamide
CID 1094288
N-{[(4-{[cyclohexyl(methyl)amino]sulfonyl}phenyl)amino]carbonothioyl}-2-thiophenecarboxamide
CID 1179914

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 2219044) is N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide is CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1.
What is the InChIKey of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is OOUFLWCFZICBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S3/c1-27(23,24)21-10-8-20(9-11-21)14-6-3-2-5-13(14)18-17(25)19-16(22)15-7-4-12-26-15/h2-7,12H,8-11H2,1H3,(H2,18,19,22,25).
What are the key properties of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2219044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).