2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide

C14H20N4S — CID 107547653

IUPAC2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NCC(C2CC2)C2CC2)n1
InChIInChI=1S/C14H20N4S/c1-8-6-12(13(15)19)18-14(17-8)16-7-11(9-2-3-9)10-4-5-10/h6,9-11H,2-5,7H2,1H3,(H2,15,19)(H,16,17,18)
InChIKeyNCSNFBFBHAOXBN-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.27
Rot. Bonds6

About 2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide

2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547653) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107547653
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NCC(C2CC2)C2CC2)n1
InChIInChI=1S/C14H20N4S/c1-8-6-12(13(15)19)18-14(17-8)16-7-11(9-2-3-9)10-4-5-10/h6,9-11H,2-5,7H2,1H3,(H2,15,19)(H,16,17,18)
InChIKeyNCSNFBFBHAOXBN-UHFFFAOYSA-N
XLogP2.27
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carboxylic acid
CID 107554108
2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547586
2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546594
6-methyl-2-[(2-methylcyclopropyl)methylamino]pyrimidine-4-carbothioamide
CID 107548041
2-(cyclopropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546159
2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547540
2-[2-[cyclopropyl(methyl)amino]ethylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547375
6-methyl-2-(2-piperidin-1-ylethylamino)pyrimidine-4-carbothioamide
CID 107546988
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide
CID 107546644
2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546417
2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107548070

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide (CID 107547653) is 2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(NCC(C2CC2)C2CC2)n1.
What is the InChIKey of 2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is NCSNFBFBHAOXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-8-6-12(13(15)19)18-14(17-8)16-7-11(9-2-3-9)10-4-5-10/h6,9-11H,2-5,7H2,1H3,(H2,15,19)(H,16,17,18).
What are the key properties of 2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide?
2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 276.41 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).