2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide

C13H15N5S — CID 107547845

IUPAC2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide
SMILESCN(C)c1cccc(Nc2nccc(C(N)=S)n2)c1
InChIInChI=1S/C13H15N5S/c1-18(2)10-5-3-4-9(8-10)16-13-15-7-6-11(17-13)12(14)19/h3-8H,1-2H3,(H2,14,19)(H,15,16,17)
InChIKeyOQUZRRDZXDYPSH-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.92
Rot. Bonds4

About 2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide

2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide (PubChem CID 107547845) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide
PubChem CID107547845
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide
SMILESCN(C)c1cccc(Nc2nccc(C(N)=S)n2)c1
InChIInChI=1S/C13H15N5S/c1-18(2)10-5-3-4-9(8-10)16-13-15-7-6-11(17-13)12(14)19/h3-8H,1-2H3,(H2,14,19)(H,15,16,17)
InChIKeyOQUZRRDZXDYPSH-UHFFFAOYSA-N
XLogP1.92
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloroanilino)pyrimidine-4-carbothioamide
CID 107546376
6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide
CID 115377701
2-(naphthalen-2-ylamino)pyrimidine-4-carbothioamide
CID 107547161
3-N,3-N-dimethyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 14347136
2-[[2-[3-(dimethylamino)anilino]pyrimidin-4-yl]amino]ethanol
CID 117086718
2-(4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546384
2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide
CID 107546320
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546513
2-anilino-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109313399
2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide
CID 107547329
2-[2-[ethyl(methyl)amino]ethylamino]pyrimidine-4-carbothioamide
CID 107547316
3-N,3-N-dimethyl-1-N-pyridin-3-ylbenzene-1,3-diamine
CID 82537509

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide (CID 107547845) is 2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide is CN(C)c1cccc(Nc2nccc(C(N)=S)n2)c1.
What is the InChIKey of 2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide?
The InChIKey is OQUZRRDZXDYPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-18(2)10-5-3-4-9(8-10)16-13-15-7-6-11(17-13)12(14)19/h3-8H,1-2H3,(H2,14,19)(H,15,16,17).
What are the key properties of 2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide?
2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide has a molecular weight of 273.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).