N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide

C21H23N5S — CID 53257170

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cccc4ccncc34)CC2)c1
InChIInChI=1S/C21H23N5S/c1-15-12-16(2)23-20(13-15)24-21(27)26-10-8-25(9-11-26)19-5-3-4-17-6-7-22-14-18(17)19/h3-7,12-14H,8-11H2,1-2H3,(H,23,24,27)
InChIKeyADMXKRWEWGNEET-UHFFFAOYSA-N
MW377.52 g/mol
LogP3.77
Rot. Bonds2

About N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide

N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide (PubChem CID 53257170) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide
PubChem CID53257170
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cccc4ccncc34)CC2)c1
InChIInChI=1S/C21H23N5S/c1-15-12-16(2)23-20(13-15)24-21(27)26-10-8-25(9-11-26)19-5-3-4-17-6-7-22-14-18(17)19/h3-7,12-14H,8-11H2,1-2H3,(H,23,24,27)
InChIKeyADMXKRWEWGNEET-UHFFFAOYSA-N
XLogP3.77
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 53.77
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

Sri-9439
CID 446752
6-Amino-4-[(3-methylphenyl)amino]pyrido[3,4-d]pyrimidine
CID 5328375
Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 10267580
N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374
Baquiloprim
CID 9861430
N-(4,6-dimethyl-2-pyridinyl)-4-(4-pyridinyl)-1-piperazinecarbothioamide
CID 49853203
6-N,6-N-dimethyl-4-N-(3-methylphenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328377
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328073
4-Anilinopyrimido[5,4-d]pyrimidine deriv. 6d
CID 5328347
N-{7-[4-(Dimethylamino)phenyl]-1,6-Naphthyridin-5-Yl}propane-1,3-Diamine
CID 9818573

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide (CID 53257170) is N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3cccc4ccncc34)CC2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide?
The InChIKey is ADMXKRWEWGNEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-15-12-16(2)23-20(13-15)24-21(27)26-10-8-25(9-11-26)19-5-3-4-17-6-7-22-14-18(17)19/h3-7,12-14H,8-11H2,1-2H3,(H,23,24,27).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide has a molecular weight of 377.52 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-8-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 53257170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).