N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

C17H21N5OS — CID 970826

IUPACN-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccc(C)cc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H21N5OS/c1-13-4-5-15(23-2)14(12-13)20-17(24)22-10-8-21(9-11-22)16-18-6-3-7-19-16/h3-7,12H,8-11H2,1-2H3,(H,20,24)
InChIKeyOSUILCRYOXPPKW-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.31
Rot. Bonds3

About N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 970826) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID970826
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccc(C)cc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H21N5OS/c1-13-4-5-15(23-2)14(12-13)20-17(24)22-10-8-21(9-11-22)16-18-6-3-7-19-16/h3-7,12H,8-11H2,1-2H3,(H,20,24)
InChIKeyOSUILCRYOXPPKW-UHFFFAOYSA-N
XLogP2.31
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.31
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

Thonzylamine
CID 5457
Thonzylamine Hydrochloride
CID 6136
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
Bisanilinopyrimidine, 6f
CID 70702137
SoRI 8897
CID 72509
6-[(2-Methoxy-5-methylphenylamino)methyl]-2,4-diamino-5-methylpyrido[2,3-d]pyrimidine
CID 457343
(4-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-pyrimidin-2-yl-amine
CID 11795011
Piperazine, 1-(2-methoxyphenyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]-
CID 2812858
5-Ethyl-6-[[2-methoxy-5-(trifluoromethyl)anilino]methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 462134
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)pyridin-2-amine
CID 49865599
5-Ethyl-6-[(2-methoxy-5-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 459880
N-(4-chloro-2-methoxy-5-methylphenyl)pyrimidin-2-amine
CID 2476363

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 970826) is N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is COc1ccc(C)cc1NC(=S)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is OSUILCRYOXPPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-13-4-5-15(23-2)14(12-13)20-17(24)22-10-8-21(9-11-22)16-18-6-3-7-19-16/h3-7,12H,8-11H2,1-2H3,(H,20,24).
What are the key properties of N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 343.46 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 970826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).