N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide

C16H25N5S — CID 8669591

IUPACN-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESC[C@H]1CCCC[C@H]1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H25N5S/c1-13-5-2-3-6-14(13)19-16(22)21-11-9-20(10-12-21)15-17-7-4-8-18-15/h4,7-8,13-14H,2-3,5-6,9-12H2,1H3,(H,19,22)/t13-,14+/m0/s1
InChIKeyLNGXIWAICOLBJF-UONOGXRCSA-N
MW319.48 g/mol
LogP2.05
Rot. Bonds2

About N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide

N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 8669591) has the molecular formula C16H25N5S and a molecular weight of 319.48 g/mol. Its IUPAC name is N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID8669591
Molecular FormulaC16H25N5S
Molecular Weight319.48 g/mol
Exact Mass319.18
IUPAC NameN-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESC[C@H]1CCCC[C@H]1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H25N5S/c1-13-5-2-3-6-14(13)19-16(22)21-11-9-20(10-12-21)15-17-7-4-8-18-15/h4,7-8,13-14H,2-3,5-6,9-12H2,1H3,(H,19,22)/t13-,14+/m0/s1
InChIKeyLNGXIWAICOLBJF-UONOGXRCSA-N
XLogP2.05
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 4968180
Pyrimidin-2-yl-{4-[2-(4-pyrimidin-2-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-amine
CID 10570997
[4-(2-Dipropylamino-ethyl)-cyclohexyl]-pyrimidin-2-yl-amine
CID 10756932
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 58227260
1-Cyclohexyl-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butylamine
CID 15729927
N-(propan-2-yl)-4-(pyrimidin-2-yl)piperazine-1-carbothioamide
CID 2375700
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carbothioamide
CID 156011988
N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 162669973
N-cyclohexyl-4-(2-pyrimidinyl)-1-piperazinecarbothioamide
CID 2206788
2-[4-(4-Methylcyclohexyl)piperazin-1-yl]pyrimidine
CID 784284
N-ethyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2401816
N-cyclopentyl-4-(2-pyrimidinyl)-1-piperazinecarbothioamide
CID 895362

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 8669591) is N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide is C[C@H]1CCCC[C@H]1NC(=S)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is LNGXIWAICOLBJF-UONOGXRCSA-N. The full InChI is InChI=1S/C16H25N5S/c1-13-5-2-3-6-14(13)19-16(22)21-11-9-20(10-12-21)15-17-7-4-8-18-15/h4,7-8,13-14H,2-3,5-6,9-12H2,1H3,(H,19,22)/t13-,14+/m0/s1.
What are the key properties of N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 319.48 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 8669591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).