2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide

C13H14N4O2S2 — CID 107547204

IUPAC2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide
SMILESCS(=O)(=O)c1ccc(CNc2nccc(C(N)=S)n2)cc1
InChIInChI=1S/C13H14N4O2S2/c1-21(18,19)10-4-2-9(3-5-10)8-16-13-15-7-6-11(17-13)12(14)20/h2-7H,8H2,1H3,(H2,14,20)(H,15,16,17)
InChIKeyAQPCWMWENIEGOX-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.13
Rot. Bonds5

About 2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide

2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide (PubChem CID 107547204) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide
PubChem CID107547204
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide
SMILESCS(=O)(=O)c1ccc(CNc2nccc(C(N)=S)n2)cc1
InChIInChI=1S/C13H14N4O2S2/c1-21(18,19)10-4-2-9(3-5-10)8-16-13-15-7-6-11(17-13)12(14)20/h2-7H,8H2,1H3,(H2,14,20)(H,15,16,17)
InChIKeyAQPCWMWENIEGOX-UHFFFAOYSA-N
XLogP1.13
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.13
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

2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide
CID 106339028
N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide
CID 107546643
2-[2-(4-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546276
2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
CID 114125566
2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546230
5-[(4-carbamothioylpyrimidin-2-yl)amino]pentanamide
CID 114162241
2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 114127834
2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide
CID 107547170
2-[2-[ethyl(methyl)amino]ethylamino]pyrimidine-4-carbothioamide
CID 107547316
N-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine
CID 47280586
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
CID 107548274

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide (CID 107547204) is 2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide is CS(=O)(=O)c1ccc(CNc2nccc(C(N)=S)n2)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide?
The InChIKey is AQPCWMWENIEGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-21(18,19)10-4-2-9(3-5-10)8-16-13-15-7-6-11(17-13)12(14)20/h2-7H,8H2,1H3,(H2,14,20)(H,15,16,17).
What are the key properties of 2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide?
2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide has a molecular weight of 322.42 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).