N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide

C23H29N7O2S — CID 17071947

IUPACN-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
SMILESCc1cccc(Cn2c(N3CCN(C(=S)NC4CC4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H29N7O2S/c1-15-5-4-6-16(13-15)14-30-18-19(26(2)23(32)27(3)20(18)31)25-21(30)28-9-11-29(12-10-28)22(33)24-17-7-8-17/h4-6,13,17H,7-12,14H2,1-3H3,(H,24,33)
InChIKeyFLYDWDZXZKQFES-UHFFFAOYSA-N
MW467.60 g/mol
LogP0.95
Rot. Bonds4

About N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide

N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (PubChem CID 17071947) has the molecular formula C23H29N7O2S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
PubChem CID17071947
Molecular FormulaC23H29N7O2S
Molecular Weight467.60 g/mol
Exact Mass467.21
IUPAC NameN-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
SMILESCc1cccc(Cn2c(N3CCN(C(=S)NC4CC4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H29N7O2S/c1-15-5-4-6-16(13-15)14-30-18-19(26(2)23(32)27(3)20(18)31)25-21(30)28-9-11-29(12-10-28)22(33)24-17-7-8-17/h4-6,13,17H,7-12,14H2,1-3H3,(H,24,33)
InChIKeyFLYDWDZXZKQFES-UHFFFAOYSA-N
XLogP0.95
TPSA80.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071943
8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071977
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071982
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1397583
4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17072166
N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072151
N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072004
N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
CID 17071967
N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072022
N-(3,5-dimethoxyphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072008
N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072239

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?
The IUPAC name of N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (CID 17071947) is N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is Cc1cccc(Cn2c(N3CCN(C(=S)NC4CC4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?
The InChIKey is FLYDWDZXZKQFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2S/c1-15-5-4-6-16(13-15)14-30-18-19(26(2)23(32)27(3)20(18)31)25-21(30)28-9-11-29(12-10-28)22(33)24-17-7-8-17/h4-6,13,17H,7-12,14H2,1-3H3,(H,24,33).
What are the key properties of N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?
N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide has a molecular weight of 467.60 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 17071947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).