4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide

C33H41N5O2S2 — CID 3212851

IUPAC4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(c3nc(C45CC6CC(CC(C6)C4)C5)nc4sc5c(c34)CCCC5)CC2)c(OC)c1
InChIInChI=1S/C33H41N5O2S2/c1-39-23-7-8-25(26(16-23)40-2)34-32(41)38-11-9-37(10-12-38)29-28-24-5-3-4-6-27(24)42-30(28)36-31(35-29)33-17-20-13-21(18-33)15-22(14-20)19-33/h7-8,16,20-22H,3-6,9-15,17-19H2,1-2H3,(H,34,41)
InChIKeyQLGYLFXLENMXQA-UHFFFAOYSA-N
MW603.86 g/mol
LogP6.57
Rot. Bonds5

About 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide

4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 3212851) has the molecular formula C33H41N5O2S2 and a molecular weight of 603.86 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
PubChem CID3212851
Molecular FormulaC33H41N5O2S2
Molecular Weight603.86 g/mol
Exact Mass603.27
IUPAC Name4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(c3nc(C45CC6CC(CC(C6)C4)C5)nc4sc5c(c34)CCCC5)CC2)c(OC)c1
InChIInChI=1S/C33H41N5O2S2/c1-39-23-7-8-25(26(16-23)40-2)34-32(41)38-11-9-37(10-12-38)29-28-24-5-3-4-6-27(24)42-30(28)36-31(35-29)33-17-20-13-21(18-33)15-22(14-20)19-33/h7-8,16,20-22H,3-6,9-15,17-19H2,1-2H3,(H,34,41)
InChIKeyQLGYLFXLENMXQA-UHFFFAOYSA-N
XLogP6.57
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.86
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide with MolForge

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Related Compounds

4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 3212849
[4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 3212845
4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 3212855
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 42799592
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42799482
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-propylpiperazine-1-carbothioamide
CID 3193147
N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3534553
N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2917650
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 3981981

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide (CID 3212851) is 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(c3nc(C45CC6CC(CC(C6)C4)C5)nc4sc5c(c34)CCCC5)CC2)c(OC)c1.
What is the InChIKey of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is QLGYLFXLENMXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2S2/c1-39-23-7-8-25(26(16-23)40-2)34-32(41)38-11-9-37(10-12-38)29-28-24-5-3-4-6-27(24)42-30(28)36-31(35-29)33-17-20-13-21(18-33)15-22(14-20)19-33/h7-8,16,20-22H,3-6,9-15,17-19H2,1-2H3,(H,34,41).
What are the key properties of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 603.86 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3212851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).