6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide

C15H23N5S — CID 107547818

IUPAC6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N2CCC3C(CCCN3C)C2)n1
InChIInChI=1S/C15H23N5S/c1-10-8-12(14(16)21)18-15(17-10)20-7-5-13-11(9-20)4-3-6-19(13)2/h8,11,13H,3-7,9H2,1-2H3,(H2,16,21)
InChIKeyBIHNBTAUKYFTSE-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.34
Rot. Bonds2

About 6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide

6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide (PubChem CID 107547818) has the molecular formula C15H23N5S and a molecular weight of 305.45 g/mol. Its IUPAC name is 6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide
PubChem CID107547818
Molecular FormulaC15H23N5S
Molecular Weight305.45 g/mol
Exact Mass305.17
IUPAC Name6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N2CCC3C(CCCN3C)C2)n1
InChIInChI=1S/C15H23N5S/c1-10-8-12(14(16)21)18-15(17-10)20-7-5-13-11(9-20)4-3-6-19(13)2/h8,11,13H,3-7,9H2,1-2H3,(H2,16,21)
InChIKeyBIHNBTAUKYFTSE-UHFFFAOYSA-N
XLogP1.34
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
CID 107547420
2-(4-tert-butylpiperidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547245
6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide
CID 107547681
2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547028
6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199802
6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide
CID 107547883
2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547072
2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546727
4-chloro-N,N-dimethyl-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3,5-triazin-2-amine
CID 81200217
(3R)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7353330
2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547264
6-(6-chloropyridazin-3-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199920

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide?
The IUPAC name of 6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide (CID 107547818) is 6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide?
The canonical SMILES for 6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(N2CCC3C(CCCN3C)C2)n1.
What is the InChIKey of 6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide?
The InChIKey is BIHNBTAUKYFTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S/c1-10-8-12(14(16)21)18-15(17-10)20-7-5-13-11(9-20)4-3-6-19(13)2/h8,11,13H,3-7,9H2,1-2H3,(H2,16,21).
What are the key properties of 6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide?
6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide has a molecular weight of 305.45 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).