N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide

C18H24N6O2S2 — CID 5091817

IUPACN-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H24N6O2S2/c1-14-5-6-15(28(25,26)22(2)3)13-16(14)21-18(27)24-11-9-23(10-12-24)17-19-7-4-8-20-17/h4-8,13H,9-12H2,1-3H3,(H,21,27)
InChIKeyYUEFXZGFPPVINP-UHFFFAOYSA-N
MW420.56 g/mol
LogP1.55
Rot. Bonds4

About N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 5091817) has the molecular formula C18H24N6O2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID5091817
Molecular FormulaC18H24N6O2S2
Molecular Weight420.56 g/mol
Exact Mass420.14
IUPAC NameN-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H24N6O2S2/c1-14-5-6-15(28(25,26)22(2)3)13-16(14)21-18(27)24-11-9-23(10-12-24)17-19-7-4-8-20-17/h4-8,13H,9-12H2,1-3H3,(H,21,27)
InChIKeyYUEFXZGFPPVINP-UHFFFAOYSA-N
XLogP1.55
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide
CID 3907981
4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 2210404
1-(benzenesulfonyl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]cyclopentane-1-carboxamide
CID 24593042
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 19654886
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 3985764
N-methyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 4550409
N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 1295630
2-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]benzoic acid
CID 2813889
N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 118762508
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-phenylacetamide
CID 7689071

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 5091817) is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is YUEFXZGFPPVINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S2/c1-14-5-6-15(28(25,26)22(2)3)13-16(14)21-18(27)24-11-9-23(10-12-24)17-19-7-4-8-20-17/h4-8,13H,9-12H2,1-3H3,(H,21,27).
What are the key properties of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 420.56 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 5091817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).